3-(2-benzamido-1,3-thiazol-4-yl)propanoic acid

• ChemBase ID: 117314
• Molecular Formular: C13H12N2O3S
• Molecular Mass: 276.31098
• Monoisotopic Mass: 276.05686325
• SMILES: c1(NC(=O)c2ccccc2)nc(cs1)CCC(=O)O
• Canonical SMILES: O=C(c1ccccc1)Nc1scc(n1)CCC(=O)O
• InChI: InChI=1S/C13H12N2O3S/c16-11(17)7-6-10-8-19-13(14-10)15-12(18)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,16,17)(H,14,15,18)
• InChIKey: FXEFAFZZZBPEHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-benzamido-1,3-thiazol-4-yl)propanoic acid
• IUPAC Traditional name: 3-(2-benzamido-1,3-thiazol-4-yl)propanoic acid
• Synonyms: 3-[2-(benzoylamino)-1,3-thiazol-4-yl]propanoic acid

Database IDs

• MDL Number: MFCD11986874
• PubChem SID: 162102091
• PubChem CID: 33679317

CALCULATED PROPERTIES

• Log P: 2.3644063
• Molar Refractivity: 71.758 cm^3
• Polarizability: 26.82837 Å^3
• Acid pKa: 3.617674
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4859177
• LogD (pH = 7.4): -0.97593355
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.606

Product Information

• Purity: 95+%