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

• ChemBase ID: 207306
• Molecular Formular: C23H26N2O5S
• Molecular Mass: 442.52794
• Monoisotopic Mass: 442.15624294
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)NCc1c(OC)cccc1)(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC([C@H]1C(=O)NCc1ccccc1OC)(C)C
• InChI: InChI=1S/C23H26N2O5S/c1-23(2)19(20(26)24-12-13-8-6-7-9-15(13)28-3)25-21(27)17-14(22(25)31-23)10-11-16(29-4)18(17)30-5/h6-11,19,22H,12H2,1-5H3,(H,24,26)/t19-,22?/m1/s1
• InChIKey: TUWQYDNBCBCXDO-LCQOSCCDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263216
• PubChem CID: 16401821

CALCULATED PROPERTIES

• Acid pKa: 13.0364485
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5847845
• LogD (pH = 7.4): 2.5847836
• Log P: 2.5847845
• Molar Refractivity: 119.1723 cm^3
• Polarizability: 46.042507 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