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

• ChemBase ID: 117325
• Molecular Formular: C11H9N3O3S
• Molecular Mass: 263.27246
• Monoisotopic Mass: 263.03646216
• SMILES: c1(NC(=O)c2ncccc2)nc(CC(=O)O)cs1
• Canonical SMILES: OC(=O)Cc1csc(n1)NC(=O)c1ccccn1
• InChI: InChI=1S/C11H9N3O3S/c15-9(16)5-7-6-18-11(13-7)14-10(17)8-3-1-2-4-12-8/h1-4,6H,5H2,(H,15,16)(H,13,14,17)
• InChIKey: RGCOWJBWRSGTNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(pyridine-2-amido)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(pyridine-2-amido)-1,3-thiazol-4-yl]acetic acid
• Synonyms: {2-[(2-Pyridinylcarbonyl)amino]-1,3-thiazol-4-yl}acetic acid

Database IDs

• MDL Number: MFCD09047258
• PubChem SID: 162102093
• PubChem CID: 16774850

CALCULATED PROPERTIES

• Acid pKa: 3.3011613
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.58356196
• LogD (pH = 7.4): -1.8543919
• Log P: 1.59995
• Molar Refractivity: 64.6799 cm^3
• Polarizability: 24.167755 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.247

Product Information

• Purity: 95+%