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

• ChemBase ID: 205661
• Molecular Formular: C21H22N2O4S
• Molecular Mass: 398.47538
• Monoisotopic Mass: 398.13002819
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCCc1ccccc1)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC[C@H]1C(=O)NCCc1ccccc1
• InChI: InChI=1S/C21H22N2O4S/c1-26-16-9-8-14-17(18(16)27-2)20(25)23-15(12-28-21(14)23)19(24)22-11-10-13-6-4-3-5-7-13/h3-9,15,21H,10-12H2,1-2H3,(H,22,24)/t15-,21?/m0/s1
• InChIKey: XQESBKKCSCRRPV-ZDGMYTEDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261571
• PubChem CID: 16401423

CALCULATED PROPERTIES

• Acid pKa: 13.065929
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3856137
• LogD (pH = 7.4): 2.385613
• Log P: 2.3856137
• Molar Refractivity: 108.4627 cm^3
• Polarizability: 41.67265 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds