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

• ChemBase ID: 206435
• Molecular Formular: C23H26N2O4S
• Molecular Mass: 426.52854
• Monoisotopic Mass: 426.16132832
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)NCCc1ccccc1)(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC([C@H]1C(=O)NCCc1ccccc1)(C)C
• InChI: InChI=1S/C23H26N2O4S/c1-23(2)19(20(26)24-13-12-14-8-6-5-7-9-14)25-21(27)17-15(22(25)30-23)10-11-16(28-3)18(17)29-4/h5-11,19,22H,12-13H2,1-4H3,(H,24,26)/t19-,22?/m1/s1
• InChIKey: OCRHRIFAXCKEMC-LCQOSCCDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262345
• PubChem CID: 16401605

CALCULATED PROPERTIES

• Acid pKa: 13.042131
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.031117
• LogD (pH = 7.4): 3.031116
• Log P: 3.031117
• Molar Refractivity: 117.4641 cm^3
• Polarizability: 45.350437 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