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

• ChemBase ID: 121022
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: c1(c(nc(s1)C)c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1nc(sc1C(=O)O)C
• InChI: InChI=1S/C12H11NO3S/c1-7-13-10(11(17-7)12(14)15)8-3-5-9(16-2)6-4-8/h3-6H,1-2H3,(H,14,15)
• InChIKey: BQLIKXZEPKDJHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215375
• PubChem CID: 23009426

CALCULATED PROPERTIES

• Acid pKa: 3.2384503
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17518874
• LogD (pH = 7.4): -1.0187411
• Log P: 2.42053
• Molar Refractivity: 63.9748 cm^3
• Polarizability: 25.68551 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true