2-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 122986
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: c1(nc(CC(=O)O)cs1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1scc(n1)CC(=O)O
• InChI: InChI=1S/C12H11NO3S/c1-16-10-5-3-2-4-9(10)12-13-8(7-17-12)6-11(14)15/h2-5,7H,6H2,1H3,(H,14,15)
• InChIKey: UQRCPUCDQWQRNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
• Synonyms: 2-(2-(2-methoxyphenyl)thiazol-4-yl)acetic acid

Database IDs

• PubChem SID: 162217339
• PubChem CID: 4980303

CALCULATED PROPERTIES

• Acid pKa: 4.3600755
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3498627
• LogD (pH = 7.4): -0.39900067
• Log P: 2.5227363
• Molar Refractivity: 73.7668 cm^3
• Polarizability: 25.119045 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true