2-(4-methoxybenzenesulfonamido)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 117374
• Molecular Formular: C11H10N2O5S2
• Molecular Mass: 314.3375
• Monoisotopic Mass: 314.00311343
• SMILES: S(=O)(=O)(Nc1nc(cs1)C(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1scc(n1)C(=O)O
• InChI: InChI=1S/C11H10N2O5S2/c1-18-7-2-4-8(5-3-7)20(16,17)13-11-12-9(6-19-11)10(14)15/h2-6H,1H3,(H,12,13)(H,14,15)
• InChIKey: HTXHAVGYCMQQOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxybenzenesulfonamido)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(4-methoxybenzenesulfonamido)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-{[(4-methoxyphenyl)sulfonyl]amino}-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11986889
• PubChem SID: 162102428
• PubChem CID: 33679420

CALCULATED PROPERTIES

• Acid pKa: 3.1675897
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6354965
• LogD (pH = 7.4): -2.2825696
• Log P: 1.6897159
• Molar Refractivity: 70.9193 cm^3
• Polarizability: 28.063522 Å^3
• Polar Surface Area: 105.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.182

Product Information

• Purity: 95+%