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

• ChemBase ID: 117358
• Molecular Formular: C9H6N4O3S
• Molecular Mass: 250.23394
• Monoisotopic Mass: 250.01606107
• SMILES: c1(nc(NC(=O)c2nccnc2)sc1)C(=O)O
• Canonical SMILES: O=C(c1cnccn1)Nc1scc(n1)C(=O)O
• InChI: InChI=1S/C9H6N4O3S/c14-7(5-3-10-1-2-11-5)13-9-12-6(4-17-9)8(15)16/h1-4H,(H,15,16)(H,12,13,14)
• InChIKey: DXWYCFAGBNOQGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653130
• PubChem SID: 162102717
• PubChem CID: 33679376

CALCULATED PROPERTIES

• Acid pKa: 3.1606271
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9131545
• LogD (pH = 7.4): -3.1269073
• Log P: 0.40211213
• Molar Refractivity: 58.4716 cm^3
• Polarizability: 21.534304 Å^3
• Polar Surface Area: 105.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.87847

Product Information

• Purity: 95+%