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

• ChemBase ID: 31232
• Molecular Formular: C14H15NO4S
• Molecular Mass: 293.3382
• Monoisotopic Mass: 293.07217897
• SMILES: c1(c(nc(s1)C)c1cc(c(cc1)OC)OC)CC(=O)O
• Canonical SMILES: COc1cc(ccc1OC)c1nc(sc1CC(=O)O)C
• InChI: InChI=1S/C14H15NO4S/c1-8-15-14(12(20-8)7-13(16)17)9-4-5-10(18-2)11(6-9)19-3/h4-6H,7H2,1-3H3,(H,16,17)
• InChIKey: XRLRXNYXYSBOAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06253060
• PubChem SID: 160994539
• PubChem CID: 5028133

CALCULATED PROPERTIES

• Acid pKa: 4.2203736
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9318206
• LogD (pH = 7.4): -0.7846175
• Log P: 2.1426744
• Molar Refractivity: 74.4894 cm^3
• Polarizability: 30.058521 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false