3-[2-(6-oxo-1,6-dihydropyridine-3-amido)-1,3-thiazol-4-yl]propanoic acid

• ChemBase ID: 117316
• Molecular Formular: C12H11N3O4S
• Molecular Mass: 293.29844
• Monoisotopic Mass: 293.04702685
• SMILES: c1(NC(=O)c2c[nH]c(=O)cc2)nc(cs1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1csc(n1)NC(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C12H11N3O4S/c16-9-3-1-7(5-13-9)11(19)15-12-14-8(6-20-12)2-4-10(17)18/h1,3,5-6H,2,4H2,(H,13,16)(H,17,18)(H,14,15,19)
• InChIKey: PPUCMEPQXHRAHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(6-oxo-1,6-dihydropyridine-3-amido)-1,3-thiazol-4-yl]propanoic acid
• IUPAC Traditional name: 3-[2-(6-oxo-1H-pyridine-3-amido)-1,3-thiazol-4-yl]propanoic acid
• Synonyms: 3-(2-{[(6-oxo-1,6-dihydropyridin-3-yl)carbonyl]amino}-1,3-thiazol-4-yl)propanoic acid

Database IDs

• MDL Number: MFCD11986876
• PubChem SID: 162102092
• PubChem CID: 33679325

CALCULATED PROPERTIES

• Acid pKa: 3.817368
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5000259
• LogD (pH = 7.4): -3.0691538
• Log P: 0.18549336
• Molar Refractivity: 72.4883 cm^3
• Polarizability: 26.589193 Å^3
• Polar Surface Area: 108.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.104

Product Information

• Purity: 95+%