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

• ChemBase ID: 204059
• Molecular Formular: C21H22N2O5S
• Molecular Mass: 414.47478
• Monoisotopic Mass: 414.12494281
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCc1c(OC)cccc1)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC[C@H]1C(=O)NCc1ccccc1OC
• InChI: InChI=1S/C21H22N2O5S/c1-26-15-7-5-4-6-12(15)10-22-19(24)14-11-29-21-13-8-9-16(27-2)18(28-3)17(13)20(25)23(14)21/h4-9,14,21H,10-11H2,1-3H3,(H,22,24)/t14-,21?/m0/s1
• InChIKey: QEGSXTPQGLVUED-YXWRBFHGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259969
• PubChem CID: 16401045

CALCULATED PROPERTIES

• Acid pKa: 13.058346
• 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: 42.369915 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