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

• ChemBase ID: 60496
• Molecular Formular: C15H16N2O4S
• Molecular Mass: 320.36354
• Monoisotopic Mass: 320.083078
• SMILES: c1(nc(CC(=O)O)cs1)NC(=O)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCC(=O)Nc1scc(n1)CC(=O)O
• InChI: InChI=1S/C15H16N2O4S/c1-21-12-5-2-10(3-6-12)4-7-13(18)17-15-16-11(9-22-15)8-14(19)20/h2-3,5-6,9H,4,7-8H2,1H3,(H,19,20)(H,16,17,18)
• InChIKey: KJVUETNOKAGTFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(4-methoxyphenyl)propanamido]-1,3-thiazol-4-yl}acetic acid
• IUPAC Traditional name: {2-[3-(4-methoxyphenyl)propanamido]-1,3-thiazol-4-yl}acetic acid
• Synonyms: (2-{[3-(4-Methoxyphenyl)propanoyl]amino}-1,3-thiazol-4-yl)acetic acid

Database IDs

• MDL Number: MFCD09271327
• PubChem SID: 162026237
• PubChem CID: 16489178

CALCULATED PROPERTIES

• Acid pKa: 3.785228
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9822842
• LogD (pH = 7.4): -0.5704841
• Log P: 2.698835
• Molar Refractivity: 82.3244 cm^3
• Polarizability: 31.227297 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false