3-[2-(2-oxo-1,2-dihydropyridine-3-amido)-1,3-thiazol-4-yl]propanoic acid

• ChemBase ID: 117317
• Molecular Formular: C12H11N3O4S
• Molecular Mass: 293.29844
• Monoisotopic Mass: 293.04702685
• SMILES: c1(C(=O)Nc2nc(cs2)CCC(=O)O)c(=O)[nH]ccc1
• Canonical SMILES: OC(=O)CCc1csc(n1)NC(=O)c1ccc[nH]c1=O
• InChI: InChI=1S/C12H11N3O4S/c16-9(17)4-3-7-6-20-12(14-7)15-11(19)8-2-1-5-13-10(8)18/h1-2,5-6H,3-4H2,(H,13,18)(H,16,17)(H,14,15,19)
• InChIKey: ISSHWVBFQGHJAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-oxo-1,2-dihydropyridine-3-amido)-1,3-thiazol-4-yl]propanoic acid
• IUPAC Traditional name: 3-[2-(2-oxo-1H-pyridine-3-amido)-1,3-thiazol-4-yl]propanoic acid
• Synonyms: 3-(2-{[(2-oxo-1,2-dihydropyridin-3-yl)carbonyl]amino}-1,3-thiazol-4-yl)propanoic acid

Database IDs

• MDL Number: MFCD11986877
• PubChem SID: 162102447
• PubChem CID: 33679330

CALCULATED PROPERTIES

• Acid pKa: 3.8167512
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3484322
• LogD (pH = 7.4): -2.917332
• Log P: 0.33768257
• Molar Refractivity: 72.5634 cm^3
• Polarizability: 26.589205 Å^3
• Polar Surface Area: 108.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.103

Product Information

• Purity: 95+%