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

• ChemBase ID: 5178
• Molecular Formular: C14H11N3O4S2
• Molecular Mass: 349.38484
• Monoisotopic Mass: 349.01909785
• SMILES: O=S(=O)(N)c1ccc(cc1)c1oc(cc1)/C=C/1\SC(=N)NC1=O
• Canonical SMILES: N=C1NC(=O)/C(=C/c2ccc(o2)c2ccc(cc2)S(=O)(=O)N)/S1
• InChI: InChI=1S/C14H11N3O4S2/c15-14-17-13(18)12(22-14)7-9-3-6-11(21-9)8-1-4-10(5-2-8)23(16,19)20/h1-7H,(H2,15,17,18)(H2,16,19,20)/b12-7-
• InChIKey: BKUMVXIXUVYKDQ-GHXNOFRVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 160968608; 99444005
• PubChem CID: 5729339

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.973783
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.096071
• LogD (pH = 7.4): 1.0950984
• Log P: 1.0961244
• Molar Refractivity: 98.2555 cm^3
• Polarizability: 34.953613 Å^3
• Polar Surface Area: 126.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.76
• LOG S: -3.52
• Solubility (Water): 1.05e-01 g/l

DETAILS

DrugBank - DB07534

Drug information: experimental