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

• ChemBase ID: 117356
• Molecular Formular: C10H7N3O3S
• Molecular Mass: 249.24588
• Monoisotopic Mass: 249.0208121
• SMILES: c1(nc(NC(=O)c2cnccc2)sc1)C(=O)O
• Canonical SMILES: O=C(c1cccnc1)Nc1scc(n1)C(=O)O
• InChI: InChI=1S/C10H7N3O3S/c14-8(6-2-1-3-11-4-6)13-10-12-7(5-17-10)9(15)16/h1-5H,(H,15,16)(H,12,13,14)
• InChIKey: XNVNQDQKVYSPDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11564905
• PubChem SID: 162102463
• PubChem CID: 28858169

CALCULATED PROPERTIES

• Acid pKa: 2.9952643
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0336455
• LogD (pH = 7.4): -2.218849
• Log P: 0.5533801
• Molar Refractivity: 61.0005 cm^3
• Polarizability: 22.341196 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.197

Product Information

• Purity: 95+%