2-(pyridine-2-amido)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 117357
• Molecular Formular: C10H7N3O3S
• Molecular Mass: 249.24588
• Monoisotopic Mass: 249.0208121
• SMILES: c1(nc(NC(=O)c2ncccc2)sc1)C(=O)O
• Canonical SMILES: O=C(c1ccccn1)Nc1scc(n1)C(=O)O
• InChI: InChI=1S/C10H7N3O3S/c14-8(6-3-1-2-4-11-6)13-10-12-7(5-17-10)9(15)16/h1-5H,(H,15,16)(H,12,13,14)
• InChIKey: BIUUYPCBHJBWJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridine-2-amido)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(pyridine-2-amido)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-[(2-Pyridinylcarbonyl)amino]-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD16653129
• PubChem SID: 162102099
• PubChem CID: 33679372

CALCULATED PROPERTIES

• Acid pKa: 3.1613898
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6947411
• LogD (pH = 7.4): -1.8569968
• Log P: 1.6197846
• Molar Refractivity: 60.6285 cm^3
• Polarizability: 22.346355 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.159

Product Information

• Purity: 95+%