2-{[(2-chlorophenyl)methyl]amino}-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 59885
• Molecular Formular: C11H9ClN2O2S
• Molecular Mass: 268.71936
• Monoisotopic Mass: 268.00732622
• SMILES: c1(nc(sc1)NCc1c(Cl)cccc1)C(=O)O
• Canonical SMILES: Clc1ccccc1CNc1scc(n1)C(=O)O
• InChI: InChI=1S/C11H9ClN2O2S/c12-8-4-2-1-3-7(8)5-13-11-14-9(6-17-11)10(15)16/h1-4,6H,5H2,(H,13,14)(H,15,16)
• InChIKey: BAYKHTSRZKOZRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-chlorophenyl)methyl]amino}-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-{[(2-chlorophenyl)methyl]amino}-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-((2-chlorobenzyl)amino)thiazole-4-carboxylic acid; 2-[(2-Chlorobenzyl)amino]-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD13176439
• PubChem SID: 162064648
• PubChem CID: 45492883

CALCULATED PROPERTIES

• Acid pKa: 3.9338465
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5775694
• LogD (pH = 7.4): -0.040344767
• Log P: 3.1610177
• Molar Refractivity: 67.2351 cm^3
• Polarizability: 24.991093 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false