Isothiazole - CAS 288-16-4

Name: Isothiazole
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	1,2-thiazole
Description:	Isothiazole, is a versatile building block that can be used in the synthesis of more complex compounds with biological activity such as the pharmaceutical drugs ziprasidone (Z485000), and perospirone (P288900).
Molecular Weight:	85.13
Molecular Formula:	C3H3NS
Canonical SMILES:	C1=CSN=C1
InChI:	InChI=1S/C3H3NS/c1-2-4-5-3-1/h1-3H
InChI Key:	ZLTPDFXIESTBQG-UHFFFAOYSA-N
Melting Point:	No data Available
Solubility:	Chloroform, Ethyl Acetate
Appearance:	Clear Colourless Oil
Storage:	4°C
References:	Bench, C.J., et al. Psychopharmacology, 112, 308 (1993), Goldstein, J.M. Exp. Opin. Invest. Drugs, 4, 291 (1995), Kato, T., et al. Jpn. J. Pharmacol., 54, 478 (1990), Sakamoto, H., et al. Pharmacol. Biochem. Behav., 60, 873 (1998), Onrust, S.V., et al. CNS Drugs, 15, 329 (2001),.

GHS Hazard Statement:	H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Danger

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PMID	Publication Date	Title	Journal
22487174	20120501	Isothiazole and isoxazole fused pyrimidones as PDE7 inhibitors: SAR and pharmacokinetic evaluation	Bioorganic & medicinal chemistry letters
22590251	20120501	Lurasidone hydro-chloride	Acta crystallographica. Section E, Structure reports online
22278975	20120401	Diarylheterocycle core ring features effect in selective COX-1 inhibition	ChemMedChem
22386665	20120401	3-Phenyl-5-isothiazole carboxamides with potent mGluR1 antagonist activity	Bioorganic & medicinal chemistry letters
21967481	20120101	3D-QSAR and molecular docking studies on substituted isothiazole analogs as inhibitors against MEK-1 kinase	Chemical biology & drug design
22420547	20120101	Cytotoxic effects of chemotherapeutic drugs and heterocyclic compounds at application on the cells of primary culture of neuroepithelium tumors	Medicinal chemistry (Shariqah (United Arab Emirates))
22567563	20120101	Application of 2-trichloromethylbenzimidazole in analytical chemistry: a highly selective chromogenic reagent for thin-layer chromatography and some other analytical uses	Journal of analytical methods in chemistry
22570547	20120101	Critical appraisal of lurasidone in the management of schizophrenia	Neuropsychiatric disease and treatment
23056207	20120101	Characterisation of a Tip60 specific inhibitor, NU9056, in prostate cancer	PloS one
20825217	20101115	Bioactivation of isothiazoles: minimizing the risk of potential toxicity in drug discovery	Chemical research in toxicology

Complexity:	30.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	84.99862027
Formal Charge:	0
Heavy Atom Count:	5
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	84.99862027
Rotatable Bond Count:	0
Topological Polar Surface Area:	41.1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1