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

• ChemBase ID: 204869
• Molecular Formular: C21H22N2O5S
• Molecular Mass: 414.47478
• Monoisotopic Mass: 414.12494281
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCc1cc(OC)ccc1)ccc(c3OC)OC
• Canonical SMILES: COc1cccc(c1)CNC(=O)[C@@H]1CSC2N1C(=O)c1c2ccc(c1OC)OC
• InChI: InChI=1S/C21H22N2O5S/c1-26-13-6-4-5-12(9-13)10-22-19(24)15-11-29-21-14-7-8-16(27-2)18(28-3)17(14)20(25)23(15)21/h4-9,15,21H,10-11H2,1-3H3,(H,22,24)/t15-,21?/m0/s1
• InChIKey: KJWASVCWICIOEP-ZDGMYTEDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260779
• PubChem CID: 16401232

CALCULATED PROPERTIES

• Acid pKa: 13.058424
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9392813
• LogD (pH = 7.4): 1.9392804
• Log P: 1.9392813
• Molar Refractivity: 110.1709 cm^3
• Polarizability: 42.36971 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds