2-(4-Methylphenyl)benzothiazole - CAS 16112-21-3

Catalog:	BB011704
Product Name:	2-(4-Methylphenyl)benzothiazole
CAS:	16112-21-3
Synonyms:	2-(4-methylphenyl)-1,3-benzothiazole; 2-(4-methylphenyl)-1,3-benzothiazole

Technical Data

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Computed Properties

IUPAC Name:	2-(4-methylphenyl)-1,3-benzothiazole
Description:	2-(4-Methylphenyl)benzothiazole (CAS# 16112-21-3) is a useful research chemical.
Molecular Weight:	225.31
Molecular Formula:	C14H11NS
Canonical SMILES:	CC1=CC=C(C=C1)C2=NC3=CC=CC=C3S2
InChI:	InChI=1S/C14H11NS/c1-10-6-8-11(9-7-10)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3
InChI Key:	JVPGYYNQTPWXGE-UHFFFAOYSA-N
Boiling Point:	367.5 °C at 760 mmHg
Density:	1.199 g/cm³
LogP:	4.27170

Publication Number	Title	Priority Date
CN-113461617-A	Method for preparing N-heterocycle through visible light mediated dehydrogenation	20210629
CN-112142686-A	Preparation method of heterogeneous sustainable catalytic benzothiazole derivative	20200909
CN-111793040-A	Preparation method of 2-substituted benzothiazole	20200811
CN-111334817-A	Electrochemical synthesis method of 2-substituted benzothiazole compound	20200331
CN-111334817-B	Electrochemical synthesis method of 2-substituted benzothiazole compound	20200331

PMID	Publication Date	Title	Journal
22412465	20120301	Bis{μ-[4-(1,3-benzothia-zol-2-yl)phen-yl]methane-thiol-ato-κS,S':S,S'}bis-[tricarbonyl-iron(I)](Fe-Fe)	Acta crystallographica. Section E, Structure reports online
21684753	20110715	Synthesis of novel inhibitors of β-glucuronidase based on benzothiazole skeleton and study of their binding affinity by molecular docking	Bioorganic & medicinal chemistry

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Complexity:	235
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	225.06122053
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	225.06122053
Rotatable Bond Count:	1
Topological Polar Surface Area:	41.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.6