N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-2-(methylsulfanyl)-1,3-benzothiazole-6-sulfonamide

• ChemBase ID: 191749
• Molecular Formular: C28H27N3O6S3
• Molecular Mass: 597.72548
• Monoisotopic Mass: 597.1061986
• SMILES: S(=O)(=O)(Nc1c(Cc2c3cc(c(cc3ccn2)OC)OC)cc(c(c1)OC)OC)c1cc2sc(nc2cc1)SC
• Canonical SMILES: COc1cc(NS(=O)(=O)c2ccc3c(c2)sc(n3)SC)c(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C28H27N3O6S3/c1-34-23-11-16-8-9-29-22(19(16)14-25(23)36-3)10-17-12-24(35-2)26(37-4)15-21(17)31-40(32,33)18-6-7-20-27(13-18)39-28(30-20)38-5/h6-9,11-15,31H,10H2,1-5H3
• InChIKey: RZGKGTXDRIRYQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-2-(methylsulfanyl)-1,3-benzothiazole-6-sulfonamide
• IUPAC Traditional name: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-2-(methylsulfanyl)-1,3-benzothiazole-6-sulfonamide

Database IDs

• PubChem SID: 164247659
• PubChem CID: 1574432

CALCULATED PROPERTIES

• Acid pKa: 7.6590157
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 4.4594307
• LogD (pH = 7.4): 4.8369803
• Log P: 4.904638
• Molar Refractivity: 155.6526 cm^3
• Polarizability: 63.443733 Å^3
• Polar Surface Area: 108.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds