(3R)-6,7-dimethoxy-2,2-dimethyl-5-oxo-N-(2-oxo-2H-chromen-6-yl)-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

• ChemBase ID: 219998
• Molecular Formular: C24H22N2O6S
• Molecular Mass: 466.50628
• Monoisotopic Mass: 466.11985743
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)Nc1cc2c(oc(=O)cc2)cc1)(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC([C@H]1C(=O)Nc1ccc2c(c1)ccc(=O)o2)(C)C
• InChI: InChI=1S/C24H22N2O6S/c1-24(2)20(21(28)25-13-6-8-15-12(11-13)5-10-17(27)32-15)26-22(29)18-14(23(26)33-24)7-9-16(30-3)19(18)31-4/h5-11,20,23H,1-4H3,(H,25,28)/t20-,23?/m1/s1
• InChIKey: FKGSKCSAEPHOSX-PPUHSXQSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-6,7-dimethoxy-2,2-dimethyl-5-oxo-N-(2-oxo-2H-chromen-6-yl)-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
• IUPAC Traditional name: (3R)-6,7-dimethoxy-2,2-dimethyl-5-oxo-N-(2-oxochromen-6-yl)-3H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

Database IDs

• PubChem SID: 164275908
• PubChem CID: 17571863

CALCULATED PROPERTIES

• Acid pKa: 12.298406
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8456647
• LogD (pH = 7.4): 2.8456595
• Log P: 2.845665
• Molar Refractivity: 125.1455 cm^3
• Polarizability: 47.072792 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds