2-(3-methoxyphenyl)-5-methyl-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 59712
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: c1(nc(sc1C)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)c1sc(c(n1)C(=O)O)C
• InChI: InChI=1S/C12H11NO3S/c1-7-10(12(14)15)13-11(17-7)8-4-3-5-9(6-8)16-2/h3-6H,1-2H3,(H,14,15)
• InChIKey: UEMMQIZKOKFUTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-5-methyl-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(3-methoxyphenyl)-5-methyl-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(3-Methoxyphenyl)-5-methyl-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09881004
• PubChem SID: 162064475
• PubChem CID: 24279052

CALCULATED PROPERTIES

• Acid pKa: 3.0172522
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7239916
• LogD (pH = 7.4): -0.2863954
• Log P: 3.1884317
• Molar Refractivity: 74.7717 cm^3
• Polarizability: 25.032207 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false