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

• ChemBase ID: 78244
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: s1cc(nc1Cc1cccc(c1)OC)C(=O)O
• Canonical SMILES: COc1cccc(c1)Cc1scc(n1)C(=O)O
• InChI: InChI=1S/C12H11NO3S/c1-16-9-4-2-3-8(5-9)6-11-13-10(7-17-11)12(14)15/h2-5,7H,6H2,1H3,(H,14,15)
• InChIKey: SOVUUUPGIUKZMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-[(3-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid
• Synonyms: 4-Carboxy-2-(3-methoxybenzyl)-1,3-thiazole; 2-(3-Methoxybenzyl)-1,3-thiazole-4-carboxylic acid

Database IDs

• PubChem SID: 162104343
• PubChem CID: 28875563

CALCULATED PROPERTIES

• Molar Refractivity: 63.7764 cm^3
• Polarizability: 24.375437 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.1907136
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17988038
• LogD (pH = 7.4): -0.9735492
• Log P: 2.4752052

PROPERTIES

Safety Information

• Storage Warning: Irritant