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

• ChemBase ID: 117419
• Molecular Formular: C11H9N3O4S
• Molecular Mass: 279.27186
• Monoisotopic Mass: 279.03137678
• SMILES: c1(NC(=O)c2c[nH]c(=O)cc2)nc(CC(=O)O)cs1
• Canonical SMILES: OC(=O)Cc1csc(n1)NC(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C11H9N3O4S/c15-8-2-1-6(4-12-8)10(18)14-11-13-7(5-19-11)3-9(16)17/h1-2,4-5H,3H2,(H,12,15)(H,16,17)(H,13,14,18)
• InChIKey: LRSJRZKDUKUHTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653141
• PubChem SID: 162102277
• PubChem CID: 33679522

CALCULATED PROPERTIES

• Acid pKa: 3.7743516
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4741838
• LogD (pH = 7.4): -3.0214276
• Log P: 0.25285906
• Molar Refractivity: 67.9391 cm^3
• Polarizability: 24.774231 Å^3
• Polar Surface Area: 108.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.016

Product Information

• Purity: 95+%