2-[2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 122535
• Molecular Formular: C14H15NO5S
• Molecular Mass: 309.3376
• Monoisotopic Mass: 309.06709359
• SMILES: c1(nc(CC(=O)O)cs1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1scc(n1)CC(=O)O
• InChI: InChI=1S/C14H15NO5S/c1-18-10-4-8(5-11(19-2)13(10)20-3)14-15-9(7-21-14)6-12(16)17/h4-5,7H,6H2,1-3H3,(H,16,17)
• InChIKey: AWBVQATVMBXAEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid
• Synonyms: 2-(2-(3,4,5-trimethoxyphenyl)thiazol-4-yl)acetic acid

Database IDs

• PubChem SID: 162216888
• PubChem CID: 4980323

CALCULATED PROPERTIES

• Acid pKa: 3.647313
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.32870448
• LogD (pH = 7.4): -1.1293974
• Log P: 2.0595973
• Molar Refractivity: 86.6932 cm^3
• Polarizability: 30.206982 Å^3
• Polar Surface Area: 77.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true