2-(3,4-Dimethoxyphenyl)benzothiazole - CAS 6638-45-5

Catalog:	BB033015
Product Name:	2-(3,4-Dimethoxyphenyl)benzothiazole
CAS:	6638-45-5
Synonyms:	2-(3,4-dimethoxyphenyl)-1,3-benzothiazole; 2-(3,4-dimethoxyphenyl)-1,3-benzothiazole

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Computed Properties

IUPAC Name:	2-(3,4-dimethoxyphenyl)-1,3-benzothiazole
Description:	2-(3,4-Dimethoxyphenyl)benzothiazole (CAS# 6638-45-5 ) is a useful research chemical.
Molecular Weight:	271.33
Molecular Formula:	C15H13NO2S
Canonical SMILES:	COC1=C(C=C(C=C1)C2=NC3=CC=CC=C3S2)OC
InChI:	InChI=1S/C15H13NO2S/c1-17-12-8-7-10(9-13(12)18-2)15-16-11-5-3-4-6-14(11)19-15/h3-9H,1-2H3
InChI Key:	JMSHSEQKUVZWNO-UHFFFAOYSA-N
Boiling Point:	419.7 °C at 760 mmHg
Density:	1.235 g/cm³
LogP:	3.98050

Publication Number	Title	Priority Date
CN-105884714-A	Method for realizing green synthesis of 2-substituted benzothiazole derivatives	20160503
CN-105884714-B	A kind of green syt 2- replaces the method for benzo thiazole derivative	20160503
EP-3296294-A1	Compound for treating or preventing breast cancer	20150509
US-10005744-B2	Compounds for the treatment or prevention of breast cancer	20150509
US-2018134673-A1	Compounds for the treatment or prevention of breast cancer	20150509

PMID	Publication Date	Title	Journal
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
21397499	20110415	Synthesis and biological activity of hydroxy substituted phenyl-benzo[d]thiazole analogues for antityrosinase activity in B16 cells	Bioorganic & medicinal chemistry letters
19215089	20090312	A basis for reduced chemical library inhibition of firefly luciferase obtained from directed evolution	Journal of medicinal chemistry
16392802	20060112	Antitumor benzothiazoles. 26.(1) 2-(3,4-dimethoxyphenyl)-5-fluorobenzothiazole (GW 610, NSC 721648), a simple fluorinated 2-arylbenzothiazole, shows potent and selective inhibitory activity against lung, colon, and breast cancer cell lines	Journal of medicinal chemistry

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Complexity:	302
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	271.06669983
Formal Charge:	0
Heavy Atom Count:	19
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	271.06669983
Rotatable Bond Count:	3
Topological Polar Surface Area:	59.6
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.2