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

• ChemBase ID: 117268
• Molecular Formular: C11H9N3O4S
• Molecular Mass: 279.27186
• Monoisotopic Mass: 279.03137678
• SMILES: c1(C(=O)Nc2nc(CC(=O)O)cs2)c(=O)[nH]ccc1
• Canonical SMILES: OC(=O)Cc1csc(n1)NC(=O)c1ccc[nH]c1=O
• InChI: InChI=1S/C11H9N3O4S/c15-8(16)4-6-5-19-11(13-6)14-10(18)7-2-1-3-12-9(7)17/h1-3,5H,4H2,(H,12,17)(H,15,16)(H,13,14,18)
• InChIKey: CATUSLDIVXPFEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09864144
• PubChem SID: 162102286
• PubChem CID: 29888582

CALCULATED PROPERTIES

• Acid pKa: 3.6378872
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4538336
• LogD (pH = 7.4): -2.9247832
• Log P: 0.40504828
• Molar Refractivity: 68.0142 cm^3
• Polarizability: 24.774242 Å^3
• Polar Surface Area: 108.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.015

Product Information

• Purity: 95+%