(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

• ChemBase ID: 206233
• Molecular Formular: C21H22N2O4S
• Molecular Mass: 398.47538
• Monoisotopic Mass: 398.13002819
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCCc1cc(c(cc1)OC)OC)cccc3
• Canonical SMILES: COc1cc(CCNC(=O)[C@@H]2CSC3N2C(=O)c2c3cccc2)ccc1OC
• InChI: InChI=1S/C21H22N2O4S/c1-26-17-8-7-13(11-18(17)27-2)9-10-22-19(24)16-12-28-21-15-6-4-3-5-14(15)20(25)23(16)21/h3-8,11,16,21H,9-10,12H2,1-2H3,(H,22,24)/t16-,21?/m0/s1
• InChIKey: JIBFKRAHUJVIAB-BJQOMGFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
• IUPAC Traditional name: (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2H,3H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

Database IDs

• PubChem SID: 164262143
• PubChem CID: 16401561

CALCULATED PROPERTIES

• Acid pKa: 13.221094
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3856137
• LogD (pH = 7.4): 2.3856132
• Log P: 2.3856137
• Molar Refractivity: 108.4627 cm^3
• Polarizability: 41.669567 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