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

• ChemBase ID: 115728
• Molecular Formular: C9H6N2O3S2
• Molecular Mass: 254.28554
• Monoisotopic Mass: 253.98198406
• SMILES: c1(nc(NC(=O)c2sccc2)sc1)C(=O)O
• Canonical SMILES: O=C(c1cccs1)Nc1scc(n1)C(=O)O
• InChI: InChI=1S/C9H6N2O3S2/c12-7(6-2-1-3-15-6)11-9-10-5(4-16-9)8(13)14/h1-4H,(H,13,14)(H,10,11,12)
• InChIKey: WQGGQUBICAIMSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09743141
• PubChem SID: 162100426
• PubChem CID: 42281653

CALCULATED PROPERTIES

• Acid pKa: 3.1606157
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.04989392
• LogD (pH = 7.4): -1.1184081
• Log P: 2.3644881
• Molar Refractivity: 60.0473 cm^3
• Polarizability: 21.979317 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.61

Product Information

• Purity: 95+%