A new application about Benzo[d]isothiazole

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BENZISOTHIAZOLES-1,2 ET -2,1: ETUDES SPECTROSCOPIQUES INFRAROUGE ET RAMAN

Infrared (4000-2000 cm-1, of vapor, liquid and solution in inert and proton-acceptor solvents) and Raman spectra (4000-100 cm-1, liquid) of 1,2- and 2,1-benzisothiazoles have been recorded.A complete assignment of the fundamental vibrations is proposed.The source of the fundamental vibrational wavenumbers is discussed for a series of benzoheterocycles: benzothiophene, 1,3-benzothiazole, benzisothiazoles and benzisoxazoles.

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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Lurasidone: efficacy and safety in the treatment of psychotic and mood disorders

Introduction: Lurasidone ([3aR,4S,7R,7aS]-2-[(1R,2R)-2-[4-(1,2-benzisothiazol-3-yl)piperazin-1yl-methyl] cyclohexylmethyl]-hexahydro-4,7-methano-2H-isoindole-1,3-dione hydrochloride; Latuda) is a novel benzisothiazole, second-generation antipsychotic drug developed by Dainippon Sumitomo Pharma Corporation in Japan. Similar to other atypical antipsychotics it has a distinctive pharmacodynamic profile, Areas covered: This review updates reported research findings on the efficacy, safety and tolerability of LRSD for treatment of psychotic and major affective disorders, with meta-analyses. Short-term efficacy of LRSD in schizophrenia is supported by several randomized, controlled trials with daily doses of 40?160?mg, yielding relatively modest symptomatic improvements. Lurasidone has regulatory approval for treatment of undefined duration in schizophrenia. Long-term benefits and effects in schizophrenia, and both short- and long-term use for other psychotic disorders and mania have not been tested. LRSD shows unusual efficacy in acute bipolar depression even without psychotic features. However, trials of adding LRSD to lithium or valproate for bipolar disorder have yielded inconsistent findings. Expert opinion: Available research findings indicate that LRSD is effective and well-tolerated for short-term treatment of schizophrenia, and for acute bipolar depression. It has low risk of inducing weight-gain, metabolic, or cardiac abnormalities, but its risk of akathisia may exceed that of other modern antipsychotics. Needed is adequate long-term testing in schizophrenia and bipolar disorder and testing for other indications, including against alternative treatments.

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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Belowground plant?herbivore interactions vary among climate-driven range-expanding plant species with different degrees of novel chemistry

An increasing number of studies report plant range expansions to higher latitudes and altitudes in response to global warming. However, consequences for interactions with other species in the novel ranges are poorly understood. Here, we examine how range-expanding plant species interact with root-feeding nematodes from the new range. Root-feeding nematodes are ubiquitous belowground herbivores that may impact the structure and composition of natural vegetation. Because of their ecological novelty, we hypothesized that range-expanding plant species will be less suitable hosts for root-feeding nematodes than native congeneric plant species. In greenhouse and lab trials we compared nematode preference and performance of two root-feeding nematode species between range-expanding plant species and their congeneric natives. In order to understand differences in nematode preferences, we compared root volatile profiles of all range-expanders and congeneric natives. Nematode preferences and performances differed substantially among the pairs of range-expanders and natives. The range-expander that had the most unique volatile profile compared to its related native was unattractive and a poor host for nematodes. Other range-expanding plant species that differed less in root chemistry from native congeners, also differed less in nematode attraction and performance. We conclude that the three climate-driven range-expanding plant species studied varied considerably in their chemical novelty compared to their congeneric natives, and therefore affected native root-feeding nematodes in species-specific ways. Our data suggest that through variation in chemical novelty, range-expanding plant species may vary in their impacts on belowground herbivores in the new range.

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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Volatile and sensory characterization of red wines from cv. Moravia Agria minority grape variety cultivated in La Mancha region over five consecutive vintages

In this work, the wines were elaborated across five harvests (2004-2008) from Moravia Agria minority red grape variety cultivated in La Mancha region. Moravia Agria wines were studied by instrumental and sensory analysis to determine the influence of grape variety on the aroma of wine. Free and glycosidically bound aroma compounds were isolated by solid phase extraction (SPE) to later be analyzed using gas chromatography-mass spectrometry (GC/MS). Ninety-two (92) free aroma compounds and sixty-seven (67) bound aroma compounds were identified and quantified in Moravia Agria wines over this five year period. The odor activity values (OAVs) for the different compounds were classified into seven odorants. The fruity and sweet series are the ones most strongly contributing to the aroma profile of Moravia Agria wines. The sensory profile of Moravia Agria wines was evaluated by experienced wine-testers and was characterized by red fruit, fresh, citric, flower and lychee aroma descriptors. This study shows the first complete aromatic characterization of Moravia Agria wines, also the data suggest that these wines present a great aromatic potential.

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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Microwave-induced pyrolysis of waste truck tyres with carbonaceous susceptor for the production of diesel-like fuel

Microwave-induced pyrolysis technique was utilised to pyrolyse waste truck tyres (TT) into useful pyrolysis oil with the aid of activated carbon. The effect of temperature was studied to determine the truck-tyre pyrolysis oil (TTPO) yield, hydrocarbon fractions, chemicals composition, energy yield and fuel properties. The activated carbon functions as microwave absorber to elevate the pyrolysis temperature for enhancing production of pyrolysis oil. The optimal pyrolysis temperature of 500 C produces highest TTPO yield of 38.12 wt% with calorific value of 42.39 MJkg?1 and energy yield of 40.55 wt%. Detailed analysis shows the TTPO contained large amount of aromatic hydrocarbons and limonene (14.29%) compared to pyrolysis oil from personal car tyre. Among the important chemical compounds also discovered in TTPO are benzene, toluene, xylene (BTX). The relative yields of toluene obtained at 400 C is 14.85%, whereas the relative yields of benzene and xylene at 450 C were 0.85 and 7.60%, respectively. The physiochemical properties of TTPO500 are rather similar to conventional diesel, except the slightly lower flash point and calorific value for the former. This work shows that microwave-induced pyrolysis is a promising technique to recover diesel-like fuel for use as supplemental alternative fuel.

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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A self-attention based message passing neural network for predicting molecular lipophilicity and aqueous solubility

Efficient and accurate prediction of molecular properties, such as lipophilicity and solubility, is highly desirable for rational compound design in chemical and pharmaceutical industries. To this end, we build and apply a graph-neural-network framework called self-attention-based message-passing neural network (SAMPN) to study the relationship between chemical properties and structures in an interpretable way. The main advantages of SAMPN are that it directly uses chemical graphs and breaks the black-box mold of many machine/deep learning methods. Specifically, its attention mechanism indicates the degree to which each atom of the molecule contributes to the property of interest, and these results are easily visualized. Further, SAMPN outperforms random forests and the deep learning framework MPN from Deepchem. In addition, another formulation of SAMPN (Multi-SAMPN) can simultaneously predict multiple chemical properties with higher accuracy and efficiency than other models that predict one specific chemical property. Moreover, SAMPN can generate chemically visible and interpretable results, which can help researchers discover new pharmaceuticals and materials. The source code of the SAMPN prediction pipeline is freely available at Github (https://github.com/tbwxmu/SAMPN).

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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Sometimes chemists are able to propose two or more mechanisms that are consistent with the available data. COA of Formula: C7H5NS, If a proposed mechanism predicts the wrong experimental rate law, however, the mechanism must be incorrect.Welcome to check out more blogs about 272-16-2, in my other articles.

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Covalent inhibitors of the GTPase KRASG12C: a review of the patent literature

Introduction: KRAS is one of the most important oncology drug targets, playing a pivotal role in the initiation and progression of many human tumors. It has long been held undruggable due to many previously failed attempts to both directly and indirectly target this challenging GTPase protein family. Areas covered: This review covers patent applications claiming inhibitors of the mutant GTPase KRASG12C that act via covalent modification of cysteine at codon 12 in the period of 2014 to the present. A total of 37 PCT applications from 9 applicants are evaluated, with the discussion organized alphabetically by assignee name. Expert opinion: The last 5 years have seen an explosion in interest around this important target with many companies aiming to capitalize on the breakthrough discovery of covalent allosteric inhibitors of the glycine to cysteine mutant form of the enzyme. The first agents from this effort have now entered clinical trials and preliminary data are encouraging with responses seen in both lung adenocarcinoma and colorectal cancer patients.

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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HS-SPME analysis of the volatiles profile of water celery (Apium nodiflorum), a wild vegetable with increasing culinary interest

Water celery (Apium nodiflorum) is a wild plant traditionally harvested in some Mediterranean areas for being consumed raw. Despite its appreciated organoleptic properties, the aromatic profile of the fresh vegetable remains to be studied. In the present study, volatile compounds from five wild populations were extracted by the headspace-solid phase microextraction technique, analysed by gas cromatography-mass spectrometry, and compared to related crops. The wild species had a high number of aromatic compounds. It was rich in monoterpenes (49.2%), sesquiterpenes (39.4%) and phenylpropanoids (9.6%), with quantitative differences among populations, in absolute terms and relative abundance. On average, germacrene D was the main compound (16.6%), followed by allo-ocimene (11.9%) and limonene (11.1%). Only in one population, the levels of limonene were greater than those of germacrene D. Among phenylpropanoids, dillapiol displayed the highest levels, and co-occurred with myristicin in all populations except one. These differences may have a genetic component, which would indicate the possibility of establishing selection programmes for the development of water celery as a crop adapted to different market preferences. On the other hand, comparison with related crops revealed some similarities among individual volatiles present in the different crops, which would be responsible of the common aroma notes. However, water celery displayed a unique profile, which was in addition quantitatively richer than others. Thus, this differentiation may promote the use of water celery as a new crop.

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Reference£º
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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Dyeing properties of the disperse dyes containing cyano group based on benzisothiazole for polyester fabrics under alkali condition

One step dyeing of polyethylene terephthalate (PET) fabrics combining pretreatment and dyeing under the alkali condition was developed for cleaner production. One step dyeing of PET fabrics required that the dye used has good acid and alkali stability. In this paper, dyeing properties of three azo disperse dyes containing cyano group based on benzisothiazole, 3- (4-N-ethoxyl-N-cyanoethyl -phenyldiazenyl)-5-nitro-2,1-benzisothiazole (D1), 3-(4-N-ethyl-N-cyanoethyl- phenyldiazenyl)- 5-nitro-2,1-benzisothiazole (D2), and 3-(N-benzyl-N-cyanoethyl- phenyldiazenyl)-5-nitro-2,1-benzisothiazole (D3), were investigated under alkali condition. The results showed that polyester fabrics could be well dyed with D1, D2 and D3 under the acid condition. However, D1 was decomposed while dyeing at the alkali solution. D2 and D3 had excellent color yields under the alkali condition. The acid-alkali stability and the structure change were analyzed by UV-vis spectrum and high pressure liquid chromatography (HPLC). Gaussian 09 program package was used to optimize geometry by B3LYP method and 6-31G (d) basis set. The solvation energy of D1 in water was higher than those of D2 and D3. The electron withdrawn effect of the hydroxyl affected the energy gap of HOMO and LUMO orbits. D2 and D3 showed excellent stability in the strong alkali medium. And the dyed polyester fabrics with D2 and D3 at the alkali condition also had good fastness properties.

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Reference£º
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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Thiazole and Isothiazole Ring?Containing Compounds in?Crop Protection

Organic compounds containing five-membered aromatic heterocyclic rings play an important role in life science. Among them thiazole and isothiazole heterocycles are present in many pharmaceutical drugs and crop protection compounds and have sparked over past years an enormous interest on these scaffolds. In agrochemicals these moieties are found in 11 commercial products as well as in two development compounds. A thiazole moiety is present in seven currently marketed agrochemicals, namely the insecticides thiamethoxam and clothianidin, the fungicides thiabendazole, thifluzamide, ethaboxam, and oxathiapiprolin, and the nematicide fluensulfone, as well as in the development compound dicloromezotiaz. One compound, the fungicide isotianil, contains an isothiazole ring and three compounds a benzothiazole ring, namely the fungicide benthiavalicarb and the herbicides methabenzthiazuron and mefenacet. A benzisothiazole ring is not yet present in any commercial product, however, is found in the former nematicide development compound benclothiaz. Interestingly thiazole and isothiazole heterocycles are much less frequently found in agrochemicals than pyridine and pyrazole despite their bioisosteric relationship, which may indicate that these heterocycles have still not been explored to their full scope in crop protection lead discovery and optimization. Detailed information on the discovery, synthesis, and the structure?activity relationships of thiazole- and isothiazole-containing agrochemicals is provided in this review.

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Reference£º
Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com