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

• ChemBase ID: 118668
• Molecular Formular: C11H12N2O3S3
• Molecular Mass: 316.41958
• Monoisotopic Mass: 316.00100525
• SMILES: N1(C(=S)SCC1=O)CCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C1CSC(=S)N1CCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C11H12N2O3S3/c12-19(15,16)9-3-1-8(2-4-9)5-6-13-10(14)7-18-11(13)17/h1-4H,5-7H2,(H2,12,15,16)
• InChIKey: AAJMDOCGQMKRHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04227770
• PubChem SID: 162098635
• PubChem CID: 16433528

CALCULATED PROPERTIES

• Acid pKa: 10.223805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4549392
• LogD (pH = 7.4): 1.4543697
• Log P: 1.4549465
• Molar Refractivity: 79.9527 cm^3
• Polarizability: 31.848978 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.321

Product Information

• Purity: 95+%