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

• ChemBase ID: 206952
• Molecular Formular: C22H24N2O4S
• Molecular Mass: 412.50196
• Monoisotopic Mass: 412.14567826
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)NCc1ccccc1)(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC([C@H]1C(=O)NCc1ccccc1)(C)C
• InChI: InChI=1S/C22H24N2O4S/c1-22(2)18(19(25)23-12-13-8-6-5-7-9-13)24-20(26)16-14(21(24)29-22)10-11-15(27-3)17(16)28-4/h5-11,18,21H,12H2,1-4H3,(H,23,25)/t18-,21?/m1/s1
• InChIKey: HPJWTSVODTZURB-ITUIMRKVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262862
• PubChem CID: 16401732

CALCULATED PROPERTIES

• Acid pKa: 13.038801
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7424557
• LogD (pH = 7.4): 2.7424548
• Log P: 2.7424557
• Molar Refractivity: 112.7091 cm^3
• Polarizability: 43.510185 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds