2-benzenesulfonamido-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 59921
• Molecular Formular: C11H10N2O4S2
• Molecular Mass: 298.3381
• Monoisotopic Mass: 298.00819881
• SMILES: S(=O)(=O)(Nc1nc(c(s1)C(=O)O)C)c1ccccc1
• Canonical SMILES: OC(=O)c1sc(nc1C)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C11H10N2O4S2/c1-7-9(10(14)15)18-11(12-7)13-19(16,17)8-5-3-2-4-6-8/h2-6H,1H3,(H,12,13)(H,14,15)
• InChIKey: BJBILUVLLDIVBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzenesulfonamido-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-benzenesulfonamido-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-Methyl-2-[(phenylsulfonyl)amino]-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD09703269
• PubChem SID: 162064684
• PubChem CID: 20983476

CALCULATED PROPERTIES

• Acid pKa: 3.105114
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.65784115
• LogD (pH = 7.4): -2.2563224
• Log P: 1.7253463
• Molar Refractivity: 69.2037 cm^3
• Polarizability: 27.246855 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.889

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%