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

• ChemBase ID: 117324
• Molecular Formular: C11H9N3O3S
• Molecular Mass: 263.27246
• Monoisotopic Mass: 263.03646216
• SMILES: c1(NC(=O)c2cnccc2)nc(CC(=O)O)cs1
• Canonical SMILES: OC(=O)Cc1csc(n1)NC(=O)c1cccnc1
• InChI: InChI=1S/C11H9N3O3S/c15-9(16)4-8-6-18-11(13-8)14-10(17)7-2-1-3-12-5-7/h1-3,5-6H,4H2,(H,15,16)(H,13,14,17)
• InChIKey: XZRGSUFEWYMHNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107134
• PubChem CID: 16771426

CALCULATED PROPERTIES

• Acid pKa: 3.1115391
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8969859
• LogD (pH = 7.4): -2.2052767
• Log P: 0.5853125
• Molar Refractivity: 65.0519 cm^3
• Polarizability: 24.162548 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.285

Product Information

• Purity: 95+%
• Salt Data: H2O