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

• ChemBase ID: 15126
• Molecular Formular: C6H8N2O4S2
• Molecular Mass: 236.26872
• Monoisotopic Mass: 235.99254875
• SMILES: c1(nc(sc1C(=O)O)NS(=O)(=O)C)C
• Canonical SMILES: OC(=O)c1sc(nc1C)NS(=O)(=O)C
• InChI: InChI=1S/C6H8N2O4S2/c1-3-4(5(9)10)13-6(7-3)8-14(2,11)12/h1-2H3,(H,7,8)(H,9,10)
• InChIKey: RDSIODJZQJVHRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06011074
• PubChem SID: 160978433
• PubChem CID: 3159577

CALCULATED PROPERTIES

• Acid pKa: 3.1060312
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7790887
• LogD (pH = 7.4): -4.4492445
• Log P: -0.3891797
• Molar Refractivity: 49.0547 cm^3
• Polarizability: 19.694828 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false