2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)-N-(4-sulfamoylphenyl)acetamide

• ChemBase ID: 36625
• Molecular Formular: C11H11N3O4S3
• Molecular Mass: 345.41774
• Monoisotopic Mass: 344.99116885
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1ccc(S(=O)(=O)N)cc1)S
• Canonical SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)N)CC1SC(=NC1=O)S
• InChI: InChI=1S/C11H11N3O4S3/c12-21(17,18)7-3-1-6(2-4-7)13-9(15)5-8-10(16)14-11(19)20-8/h1-4,8H,5H2,(H,13,15)(H2,12,17,18)(H,14,16,19)
• InChIKey: QFJKLOZKXPHYLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)-N-(4-sulfamoylphenyl)acetamide
• IUPAC Traditional name: 2-(4-oxo-2-sulfanyl-5H-1,3-thiazol-5-yl)-N-(4-sulfamoylphenyl)acetamide
• Synonyms: N-[4-(Aminosulfonyl)phenyl]-2-(2-mercapto-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)acetamide

Database IDs

• MDL Number: MFCD12027900
• PubChem SID: 160999932
• PubChem CID: 25220308

CALCULATED PROPERTIES

• Acid pKa: 5.820742
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.41558608
• LogD (pH = 7.4): -0.45013317
• Log P: 0.5705359
• Molar Refractivity: 82.9528 cm^3
• Polarizability: 32.39509 Å^3
• Polar Surface Area: 118.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false