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

• ChemBase ID: 122713
• Molecular Formular: C6H8N2O4S2
• Molecular Mass: 236.26872
• Monoisotopic Mass: 235.99254875
• SMILES: c1(nc(NS(=O)(=O)C)sc1C)C(=O)O
• Canonical SMILES: OC(=O)c1nc(sc1C)NS(=O)(=O)C
• InChI: InChI=1S/C6H8N2O4S2/c1-3-4(5(9)10)7-6(13-3)8-14(2,11)12/h1-2H3,(H,7,8)(H,9,10)
• InChIKey: CLQAQHCJFJHEOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonamido-5-methyl-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-methanesulfonamido-5-methyl-1,3-thiazole-4-carboxylic acid
• Synonyms: 5-methyl-2-(methylsulfonamido)thiazole-4-carboxylic acid

Database IDs

• PubChem SID: 162217066
• PubChem CID: 17571645

CALCULATED PROPERTIES

• Acid pKa: 2.989868
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.123974
• LogD (pH = 7.4): -3.7367787
• Log P: 0.37872183
• Molar Refractivity: 49.3634 cm^3
• Polarizability: 19.694967 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true