N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide

• ChemBase ID: 229217
• Molecular Formular: C10H8N2O2S2
• Molecular Mass: 252.31272
• Monoisotopic Mass: 252.00271951
• SMILES: N1(C(=S)SCC1=O)NC(=O)c1ccccc1
• Canonical SMILES: O=C1CSC(=S)N1NC(=O)c1ccccc1
• InChI: InChI=1S/C10H8N2O2S2/c13-8-6-16-10(15)12(8)11-9(14)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,14)
• InChIKey: RUROHQISFWQEND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide
• IUPAC Traditional name: N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide
• Synonyms: N-(4-Oxo-2-thioxo-thiazolidin-3-yl)-benzamide

Database IDs

• CAS Number: 13097-06-8
• MDL Number: MFCD00262983
• PubChem SID: 164285127
• PubChem CID: 482274

CALCULATED PROPERTIES

• Acid pKa: 13.534226
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8768305
• LogD (pH = 7.4): 1.8768301
• Log P: 1.8768305
• Molar Refractivity: 67.0669 cm^3
• Polarizability: 25.714308 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.799

Product Information

• Purity: 95%