CAS 1134600-62-6|2-[(4-methoxyphenyl)amino]-1,3-thiazole-4-carboxylic acid hydrobromide|2-[(4-methoxyphenyl)amino]-1,3-thiazole-4-carboxylic acid hydrobromide|2-(4-Methoxyanilino)-1,3-thiazole-4-car...

General Information

Structure

Molecular Formula

C₁₁H₁₁BrN₂O₃S

Molecular Mass

331.18564

Exact Mass

329.96737522

Charge

InChI

InChI=1S/C11H10N2O3S.BrH/c1-16-8-4-2-7(3-5-8)12-11-13-9(6-17-11)10(14)15;/h2-6H,1H3,(H,12,13)(H,14,15);1H

InChIKey

RYZREMLIKQFURG-UHFFFAOYSA-N

Canonic Smiles

COc1ccc(cc1)Nc1scc(n1)C(=O)O.Br

Isomeric Smiles

c1(nc(sc1)Nc1ccc(cc1)OC)C(=O)O.Br

Calculated Properties

JChem

Acid pKa

3.9253416

H Acceptors

H Donor

LogD (pH = 5.5)

1.0571703

LogD (pH = 7.4)

-0.5602302

Log P

2.6419764

Molar Refractivity

62.5733

Polarizability

23.781263

Polar Surface Area

71.45

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

2-[(4-methoxyphenyl)amino]-1,3-thiazole-4-carboxylic acid hydrobromide

Synonyms

2-(4-Methoxyanilino)-1,3-thiazole-4-carboxylicacid hydrobromide2-[(4-Methoxyphenyl)amino]-1,3-thiazole-4-carboxylic acid hydrobromide4-[(4-Carboxy-1,3-thiazol-2-yl)amino]anisole hydrobromide2-(4-Methoxyanilino)-1,3-thiazole-4-carboxylic acid hydrobromide2-(4-methoxyanilino)-1,3-thiazole-4-carboxylic acid hydrobromide

IUPAC name

2-[(4-methoxyphenyl)amino]-1,3-thiazole-4-carboxylic acid hydrobromide

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID