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14N Nuclear quadrupole coupling and methyl internal rotation in the microwave spectrum of 2-methylpyrrole

Using two molecular jet Fourier transform microwave spectrometers, the rotational spectrum of 2-methylpyrrole was recorded in the frequency range from 2 to 40 GHz. From the torsional splittings due to the internal rotation of the methyl group a barrier height of 279.7183(26) cm?1 was deduced. Because of the 14N nucleus, all lines show a quadrupole hyperfine structure. The microwave spectra were analysed using the XIAM and BELGI-Cs-hyperfine codes. The XIAM code enabled us to reproduce the whole data set with a root-mean-square deviation of 5.6 kHz while the BELGI-Cs-hyperfine code could provide a better root-mean-square almost by a factor of 2 compared to that of XIAM. The experimental results were complemented by quantum chemical calculations. The values of the methyl torsional barrier and the 14N nuclear quadrupole coupling constants are discussed and compared with other methyl substituted pyrroles as well as other aromatic five-membered rings.

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

More research is needed about Isothiazole-4-carboxylic acid

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6,5-BICYCLIC OCTAHYDROPYRROLOPYRIDINE OREXIN RECEPTOR ANTAGONISTS

The present invention is directed to 6,5-bicyclic octahydropyrrolopyridine compounds which are antagonists of orexin receptors. The present invention is also directed to uses of the compounds described herein in the potential treatment or prevention of neurological and psychiatric disorders and diseases in which orexin receptors are involved. The present invention is also directed to compositions comprising these compounds. The present invention is also directed to uses of these compositions in the potential prevention or treatment of such diseases in which orexin receptors are involved.

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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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Imidazo[1,2-a]pyridines: Promising drug candidate for antitumor therapy

Imidazo[1,2-a]pyridine has been shown to be an important biologically active moiety. This review is a compilation of the scattered output of results of the anticancer activities of the imidazo[ 1,2-a]pyridine system since 2001, which have been classified as inhibition of CDK, VEGFR, PI3K, EGFR, RGGT etc. along with inhibition against different tumor cell lines. Various imidazo[ 1,2-a]pyridine based analogues have been used as lead molecules and are now under human clinical trials. This review will help the wider scientific community in the area of drug discovery of imidazo[1,2-a]pyridines as novel anticancer agents.

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

Archives for Chemistry Experiments of 1,3-Dihydrobenzo[c]isothiazole 2,2-dioxide

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CARBAZOLE-CONTAINING SULFONAMIDES AS CRYPTOCHROME MODULATORS

The subject matter herein is directed to carbazole-containing sulfonamide derivatives and pharmaceutically acceptable salts or hydrates thereof of structural formula I wherein the variable R1, R2, R3, R4, R5, R6, R7, A, B, C, D, E, F, G, H, a, and b are accordingly described. Also provided are pharmaceutical compositions comprising the compounds of formula I to treat a Cry-mediated disease or disorder, such as diabetes, obesity, metabolic syndrome, Cushing’s syndrome, and glaucoma.

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

Some scientific research about Benzo[d]isothiazole

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Complete study of the pyrolysis and gasification of scrap tires in a pilot plant reactor

The pyrolysis and gasification of tires was investigated in a pilot plant reactor provided with a system for condensation of semivolatile matter. The study comprised experiments at 450, 750, and 1000C both in nitrogen and 10% oxygen atmospheres. In the gas phase, only methane and benzene yields increased with temperature until 1000C. In the liquids, the main components were styrene, limonene, and isoprene. The solid fraction (including soot) increased with temperature. Zinc content of the char decreased with increasing temperature. Analysis of the surface area of the solids showed that the area was similar in all cases to that of a commercial carbon black. The higher surface of the soot with respect to the chars was observed. The results coincided with published findings, i.e., kinetic severity function values would produce 0.2% of methane at 450C and 4.5% at 750-1000C.

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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Estrogen Synthetase Inhibitors. 2. Comparison of the in Vitro Aromatase Inhibitory Activity for a Variety of Nitrogen Heterocycles Substituted with Diarylmethane or Diarylmethanol Groups

The preparation and in vitro aromatase inhibitory activity of a wide variety of heterocyclic (4,4′-dichlorodiphenyl)methanes and -methanols are described.The choice of the two diaryl-bearing moieties as a vehicle for the evaluation of the heterocycles was made by the comparison of series of imidazole and pyridine-derived compunds with similar pyrimidine compounds reported previously.A structural model for the most active compounds is also presented.The activity of a related series of compounds which contain two heterocyclic moieties was found to be consistent with the model.Many of the compounds evaluated, including representatives of the pyridine, imidazole, pyrimidine, pyrazole, triazole, thiazole, and isothiazole classes, exhibit EC50 potencies for aromatase inhibition at low nanomolar levels.These compunds are at least as potent as other nonsteroidal aromatase inhibitors reported previously.

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

Brief introduction of Isothiazole

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Solvent effect on nitrogen NMR shieldings in thiazole and thiadiazole systems

High precision 14N NMR measurements are reported for all six possible thiazole and thiadiazole molecules in a variety of solvents.Both solvent polarity and hydrogen bonding effects on the nitrogen nuclear shielding of the solutes are significant.Both types of effect produce an increase in the solute nitrogen shielding.Analysis of experimental data, and molecular orbital studies, indicate that an increase in the polarity of the solvent favours the delocalization of the lone pair electrons from the sulfur atoms into the conjugated rings.This leads to an increase in electronic charge at the nitrogen atom(s) concerned.This effect is more pronounced than analogous effects observed for pyridine type nitrogen atoms in the corresponding diazole and triazole systems.The significant shielding effects which result from solvent to solute hydrogen bonding to ring nitrogen atoms are shown to be essentially local in origin.Thus the shielding concerned is that of the nitrogen atom directly involved in the hydrogen bonding.

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

More research is needed about 677304-75-5

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CINNOLINE AND QUINAZOLINE DERIVATES AS PHOSPHODIESTERASE 10 INHIBITORS

The present invention is directed to cinnoline and quinazoline compounds of formula (I) that are PDE10 inhibitors, pharmaceutical compounds containing the same and processes for preparing the same. The invention is also directed to methods of treating diseases mediated by PDE10 enzyme such as obesity, non-insulin dependent diabetes, schizophrenia or bipolar disorder, obsessive-compulsive disorder, and the like.

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Isothiazole – Wikipedia,
Isothiazole – ScienceDirect.com

 

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A preparation N-methyl thiazoline-2-ketone compound by the method (by machine translation)

The invention discloses a method for preparing an N-Methylthiazoline-2-ketone compound. In an inert atmosphere, an organic solvent is taken as a reaction medium, copper salt and an antioxidant are taken as a catalytic system, and a thiazole compound is oxidized into the N-Methylthiazoline-2-ketone compound through an oxidative methylation reaction. The preparation method disclosed by the invention is higher in reactivity, mild in reaction conditions, short in reaction time and high in yield; used catalysts are low in price and toxicity, and less in use amount, a multi-step reaction is shortened to a one-step reaction, and the treatment is simple, thereby being beneficial to purifying products; most importantly, the use of a toxic and volatile methylation reagent is avoided. The catalyst system disclosed by the invention has universality for a variety of reactants. Raw materials of the invention are readily available, and the reaction process is simple and controllable, so that the method is suitable for the industrialized production.

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