2-[(4-methanesulfonylphenyl)amino]-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 117304
• Molecular Formular: C11H10N2O4S2
• Molecular Mass: 298.3381
• Monoisotopic Mass: 298.00819881
• SMILES: c1(nc(sc1)Nc1ccc(S(=O)(=O)C)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)Nc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C11H10N2O4S2/c1-19(16,17)8-4-2-7(3-5-8)12-11-13-9(6-18-11)10(14)15/h2-6H,1H3,(H,12,13)(H,14,15)
• InChIKey: VPCAUJBUMMYMHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methanesulfonylphenyl)amino]-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-[(4-methanesulfonylphenyl)amino]-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-{[4-(methylsulfonyl)phenyl]amino}-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11986873
• PubChem SID: 162089702
• PubChem CID: 33679307

CALCULATED PROPERTIES

• Acid pKa: 3.925271
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.055148125
• LogD (pH = 7.4): -1.5622633
• Log P: 1.6399561
• Molar Refractivity: 70.1137 cm^3
• Polarizability: 27.318354 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.057

Product Information

• Purity: 95+%