4-(5-{[(5Z)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzene-1-sulfonamide

• ChemBase ID: 5175
• Molecular Formular: C14H10N2O5S2
• Molecular Mass: 350.3696
• Monoisotopic Mass: 350.00311343
• SMILES: O=S(=O)(N)c1ccc(cc1)c1oc(cc1)/C=C/1\SC(=O)NC1=O
• Canonical SMILES: O=C1NC(=O)/C(=C/c2ccc(o2)c2ccc(cc2)S(=O)(=O)N)/S1
• InChI: InChI=1S/C14H10N2O5S2/c15-23(19,20)10-4-1-8(2-5-10)11-6-3-9(21-11)7-12-13(17)16-14(18)22-12/h1-7H,(H2,15,19,20)(H,16,17,18)/b12-7-
• InChIKey: JNPRTUHVCHGFHJ-GHXNOFRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{[(5Z)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(5-{[(5Z)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzenesulfonamide
• Synonyms: 4-{5-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZENESULFONAMIDE

Database IDs

• PubChem SID: 99444002; 160968605
• PubChem CID: 5828196

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8907886
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0817218
• LogD (pH = 7.4): 0.96335864
• Log P: 1.0834628
• Molar Refractivity: 85.7835 cm^3
• Polarizability: 34.335808 Å^3
• Polar Surface Area: 119.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.6
• LOG S: -3.79
• Solubility (Water): 5.71e-02 g/l

DETAILS

DrugBank - DB07531

Drug information: experimental