5-({[(3Z)-5-(1,3-oxazol-5-yl)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}amino)-1,3-dihydro-2$l^{6}-benzothiophene-2,2-dione

• ChemBase ID: 5751
• Molecular Formular: C20H15N3O4S
• Molecular Mass: 393.4158
• Monoisotopic Mass: 393.07832698
• SMILES: O=C1Nc2ccc(c3ocnc3)cc2/C/1=C/Nc1cc2CS(=O)(=O)Cc2cc1
• Canonical SMILES: O=C1Nc2c(/C/1=C/Nc1ccc3c(c1)CS(=O)(=O)C3)cc(cc2)c1ocnc1
• InChI: InChI=1S/C20H15N3O4S/c24-20-17(7-22-15-3-1-13-9-28(25,26)10-14(13)5-15)16-6-12(2-4-18(16)23-20)19-8-21-11-27-19/h1-8,11,22H,9-10H2,(H,23,24)/b17-7-
• InChIKey: FTQYGMLRLRXBPT-IDUWFGFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[(3Z)-5-(1,3-oxazol-5-yl)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}amino)-1,3-dihydro-2$l^{6}-benzothiophene-2,2-dione
• IUPAC Traditional name: 5-({[(3Z)-5-(1,3-oxazol-5-yl)-2-oxo-1H-indol-3-ylidene]methyl}amino)-1,3-dihydro-2$l^{6}-benzothiophene-2,2-dione
• Synonyms: 3-{[(2,2-DIOXIDO-1,3-DIHYDRO-2-BENZOTHIEN-5-YL)AMINO]METHYLENE}-5-(1,3-OXAZOL-5-YL)-1,3-DIHYDRO-2H-INDOL-2-ONE

Database IDs

• PubChem SID: 99444595; 160969178
• PubChem CID: 5288710

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.931457
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.520952
• LogD (pH = 7.4): 0.5208383
• Log P: 0.52095973
• Molar Refractivity: 107.1303 cm^3
• Polarizability: 40.933052 Å^3
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.49
• LOG S: -3.5
• Solubility (Water): 1.23e-01 g/l

DETAILS

DrugBank - DB08124

Drug information: experimental