4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]benzene-1-sulfonamide

• ChemBase ID: 117341
• Molecular Formular: C10H10N2O3S3
• Molecular Mass: 302.393
• Monoisotopic Mass: 301.98535519
• SMILES: N1(C(=S)SCC1=O)Cc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C1CSC(=S)N1Cc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C10H10N2O3S3/c11-18(14,15)8-3-1-7(2-4-8)5-12-9(13)6-17-10(12)16/h1-4H,5-6H2,(H2,11,14,15)
• InChIKey: LADUVXHCZLCUCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]benzenesulfonamide
• Synonyms: 4-[(4-oxo-2-thioxo-1,3-thiazolidin-3-yl)methyl]benzenesulfonamide

Database IDs

• MDL Number: MFCD11986881
• PubChem SID: 162102097
• PubChem CID: 33679359

CALCULATED PROPERTIES

• Acid pKa: 10.217009
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1662779
• LogD (pH = 7.4): 1.1656994
• Log P: 1.1662853
• Molar Refractivity: 75.1977 cm^3
• Polarizability: 30.013405 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.233

Product Information

• Purity: 95+%