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Azo dyestuffs from cyano-amino-benzisothiazoles

Aniline derivatives of the formula STR1 wherein X=alkyl, Z=H or alkyl, and Y=S-alkyl, SO2 -alkyl, CO2 -R (R=alkyl, cycloalkyl, or H) or–if Z=H–Br, are diazo components for preparing valuable azo dyestuffs and starting materials for preparing compounds of the formula STR2 and new azo dyestuffs derived therefrom and which–in their nonionic form–are highly suitable for dyeing polyester fibres in blue shades having high tinctorial strength and high fastness levels.

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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A 15N NMR Study of Some Azoles

15N NMR data are reported for 42 azoles, taken mostly at a standard concentration and in a common solvent (0.5 M dimethyl sulfoxide with a 0.01 M increment of Cr(acac)3 for each nitrogen atom present).Signal assignments were assisted by comparison with 14N line widths, the use of 2J(15N1H) couplings, and shielding calculations obtained by the INDO/S-SOS approach.The generally large differences in nitrogen-shielding changes permitted rather facile shift assignments.

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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Recent progress in the discovery and development of DNA gyrase B inhibitors

New antibacterials that modulate less explored targets are needed to fight the emerging bacterial resistance. DNA gyrase and topoisomerase IV are attractive targets in this search. These are both type II topoisomerases that can cleave both DNA strands, and can thus alter DNA topology during replication or similar processes. Currently, there are no ATP-competitive inhibitors of these two enzymes on the market, as the only aminocoumarin representative, novobiocin, was withdrawn due to safety concerns. The search for novel ATP-competitive inhibitors is a focus of ongoing industrial and academical research. This review summarizes the recent efforts in the design, synthesis and evaluation of GyrB/ParE inhibitors. The various approaches to achieve improved antibacterial activities are described, with particular reference to Gram-negative bacteria.

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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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Heteroaryl- phenyl heterobicyclic factor Xa inhibitors

The present application describes heteroaryl-phenyl heterobicycles and derivatives thereof, or pharmaceutically acceptable salt forms thereof, which are useful as inhibitors of factor Xa.

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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Effect of fragmentation degree on sensory and texture attributes of cooked rice

This study investigated the possibility of classified utilization of broken rice by analyzing sensory and texture attributes of cooked rice with different fragmentations. Compared with head rice, the relative concentration of volatile components in broken rice with three fragmentations (25%, 50%, 75%) increased 21%, 43% and 26%, respectively. Among them, 50% fragmentation rice sample contained the greatest amount of typical rice related aroma compounds, including heptanal, hexanal, nonanal, 1-octen-3-ol, 1-pentanol and 2-pentylfuran. Moreover, 50% fragmentation could increase the taste intensity of fruitiness, nuttiness, toastiness and sweetness of cooked rice significantly. The hardness of cooked rice was found to be negatively related with fragmentation degree, while the stickiness and water soluble protein content were positively related with fragmentations. The results of this study suggest that suitable utilization of broken rice with 50% fragmentation has a potential to enhance desirable rice flavor and increase staple food supply. Practical applications: During rice processing, broken rice with different fragmentations will form inevitably, the composition of which is not different from head rice, but much cheaper. Broken rice with 50% fragmentation has a potential to add desirable rice flavor to cooked rice. Thus suitable utilization of broken rice could be applied to achieve high added-value of rice milling by-product.

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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Photophysical and Photoprototropic Characteristics of 2-Aminobenzothiazole in beta-Cyclodextrin Medium

The formation of stable inclusion complexes between neutral and monocationic species of 2-aminobenzothiazole (2ABT) with beta-CDx is observed with significant enhancement in absorbance and fluorescence intensity. The stoichiometry of the 2ABT and 2ABTH? with beta-CDx is found to be 1:1 at pH?6.8 and 1.1. Their binding constant values for neutral and monocationic species are found to be 1239.3 and 1259.2?M?1, respectively. Lifetime analysis, FT-IR spectral and SEM image analysis strongly supports the formation of the inclusion complex between 2ABT and beta-CDx. Photoprototropic study shows that there is no remarkable difference in the pKa and pKa* in aqueous and beta-CDx media, which is rules out the formation of the inclusion complex with ?NH2 group of 2ABT inside the cavity of beta-CDx i.e., the ?NH2 group of 2ABT is in aqueous environment. Based on stoichiometry, binding constant and acidity constant values, the structure of the 1:1 complex is proposed.

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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Production of bio-oil and biochar from soapstock via microwave-assisted co-catalytic fast pyrolysis

In this study, production of bio-oil and biochar from soapstock via microwave-assisted co-catalytic fast pyrolysis combining the advantages of in-situ and ex-situ catalysis was performed. The effects of catalyst and pyrolysis temperature on product fractional yields and bio-oil chemical compositions were investigated. From the perspective of bio-oil yield, the optimal pyrolysis temperature was 550 C. The use of catalysts reduced the water content, and the addition of bentonite increased the bio-oil yield. Up to 84.16 wt.% selectivity of hydrocarbons in the bio-oil was obtained in the co-catalytic process. In addition, the co-catalytic process can reduce the proportion of oxygenates in the bio-oil to 15.84 wt.% and eliminate the N-containing compounds completely. The addition of bentonite enhanced the BET surface area of bio-char. In addition, the bio-char removal efficiency of Cd2+from soapstock pyrolysis in presence of bentonite was 27.4 wt.% higher than without bentonite.

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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Characterization of the key aroma compounds in proso millet wine using headspace solid-phase microextraction and gas chromatography-mass spectrometry

The volatile compounds in proso millet wine were extracted by headspace solid-phase microextraction (85 mum polyacrylate (PA), 100 mum polydimethylsiloxane (PDMS), 75 mum Carboxen (CAR)/PDMS, and 50/30 mum divinylbenzene (DVB)/CAR/PDMS fibers), and analyzed using gas chromatography-mass spectrometry; the odor characteristics and intensities were analyzed by the odor activity value (OAV). Different sample preparation factors were used to optimize this method: sample amount, extraction time, extraction temperature, and content of NaCl. A total of 64 volatile compounds were identified from the wine sample, including 14 esters, seven alcohols, five aldehydes, five ketones, 12 benzene derivatives, 12 hydrocarbons, two terpenes, three phenols, two acids, and two heterocycles. Ethyl benzeneacetate, phenylethyl alcohol, and benzaldehyde were the main volatile compounds found in the samples. According to their OAVs, 14 volatile compounds were determined to be odor-active compounds (OAV > 1), and benzaldehyde, benzeneacetaldehyde, 1-methyl-naphthalene, 2-methyl-naphthalene, and biphenyl were the prominent odor-active compounds (OAV > 50), having a high OAV. Principal component analysis (PCA) showed the difference of distribution of the 64 volatile compounds and 14 odor-active compounds with four solid-phase microextraction (SPME) fibers.

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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One-Pot Synthesis of Unsymmetrical Bis-Heterocycles: Benzimidazole-, Benzoxazole-, and Benzothiazole-Linked Thiazolidines

A one-pot, three-component synthesis of benzimidazole-linked thiazolidines from 2-cyanomethyl benzimidazole, iso-, isothio-, or isoselenocyanates and 1,2-dichloroethane is reported. Isolation of the key intermediate formed during the course of the reaction validates its mechanistic pathway. Under the same reaction conditions, benzimidazole-linked/fused thiazinanes were obtained when 1,3-dichloropropane or diiodomethane was used.

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com