4-({[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}amino)-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide

• ChemBase ID: 5752
• Molecular Formular: C18H14N4O3S2
• Molecular Mass: 398.45876
• Monoisotopic Mass: 398.05073233
• SMILES: O=C1Nc2ccccc2/C/1=C/Nc1ccc(cc1)S(=O)(=O)Nc1sccn1
• Canonical SMILES: O=C1Nc2c(/C/1=C/Nc1ccc(cc1)S(=O)(=O)Nc1nccs1)cccc2
• InChI: InChI=1S/C18H14N4O3S2/c23-17-15(14-3-1-2-4-16(14)21-17)11-20-12-5-7-13(8-6-12)27(24,25)22-18-19-9-10-26-18/h1-11,20H,(H,19,22)(H,21,23)/b15-11-
• InChIKey: BOMPRXSVSIPRDT-PTNGSMBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}amino)-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-({[(3Z)-2-oxo-1H-indol-3-ylidene]methyl}amino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
• Synonyms: 4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]AMINO}-N-(1,3-THIAZOL-2-YL)BENZENESULFONAMIDE

Database IDs

• PubChem SID: 160969179; 99444596
• PubChem CID: 5288711

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.7021856
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.1551023
• LogD (pH = 7.4): 1.4554019
• Log P: 2.3366888
• Molar Refractivity: 105.4449 cm^3
• Polarizability: 39.563915 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.9
• LOG S: -4.57
• Solubility (Water): 1.08e-02 g/l

DETAILS

DrugBank - DB08125

Drug information: experimental