2H-1,4-Benzothiazin-3(4H)-one - CAS 5325-20-2

Catalog:	BB028103
Product Name:	2H-1,4-Benzothiazin-3(4H)-one
CAS:	5325-20-2
Synonyms:	4H-1,4-benzothiazin-3-one

Technical Data

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Computed Properties

IUPAC Name:	4H-1,4-benzothiazin-3-one
Description:	2H-1,4-Benzothiazin-3(4H)-one (CAS# 5325-20-2) is a useful research chemical.
Molecular Weight:	165.21
Molecular Formula:	C8H7NOS
Canonical SMILES:	C1C(=O)NC2=CC=CC=C2S1
InChI:	InChI=1S/C8H7NOS/c10-8-5-11-7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10)
InChI Key:	GTFMIJNXNMDHAB-UHFFFAOYSA-N
Boiling Point:	356.6 ℃ at 760 mmHg
Density:	1.287 g/cm³
Appearance:	Almost white to light beige-grey cryst. powder
MDL:	MFCD00006698
LogP:	1.86880

Publication Number	Title	Priority Date
WO-2021193835-A1	Anti-inflammatory immunoenhancer	20200325
WO-2021039968-A1	2-aminoquinazolinone derivative	20190830
KR-20210005151-A	Antiproliferative compounds and uses thereof	20180424
KR-20190110736-A	Novel triazolone derivatives or its salt and pharmaceutical compositions comprising the same	20180321
TW-202003508-A	Novel triazolone derivatives or salts thereof and pharmaceutical compositions comprising the same	20180321

PMID	Publication Date	Title	Journal
19963383	20100115	Fluconazole analogues containing 2H-1,4-benzothiazin-3(4H)-one or 2H-1,4-benzoxazin-3(4H)-one moieties, a novel class of anti-Candida agents	Bioorganic & medicinal chemistry letters
21202136	20080329	2-(4-Chloro-benzoyl-meth-yl)-2H-1,4-benzothia-zin-3(4H)-one	Acta crystallographica. Section E, Structure reports online
17944543	20071101	Design and synthesis of novel tricycles based on 4H-benzo[1,4]thiazin-3-one and 1,1-dioxo-1,4-dihydro-2H-1lambda6-benzo[1,4]thiazin-3-one	Journal of combinatorial chemistry
17503786	20070701	Parallel solution-phase synthesis of 4H-benzo[1,4]thiazin-3-one and 1,1-dioxo-1,4-dihydro-2H-1lambda6-benzo[1,4]thiazin-3-one derivatives from 1,5-difluoro-2,4-dinitrobenzene	Journal of combinatorial chemistry
17206834	20070101	Benzofused tricycles based on 2-quinoxalinol	Journal of combinatorial chemistry

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[133778-13-9]
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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	172
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	165.02483502
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	165.02483502
Rotatable Bond Count:	0
Topological Polar Surface Area:	54.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4