(3R)-N-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

• ChemBase ID: 207442
• Molecular Formular: C24H28N2O6S
• Molecular Mass: 472.55392
• Monoisotopic Mass: 472.16680763
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)NCc1cc(c(cc1)OC)OC)(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1cc(CNC(=O)[C@H]2N3C(=O)c4c(C3SC2(C)C)ccc(c4OC)OC)ccc1OC
• InChI: InChI=1S/C24H28N2O6S/c1-24(2)20(21(27)25-12-13-7-9-15(29-3)17(11-13)31-5)26-22(28)18-14(23(26)33-24)8-10-16(30-4)19(18)32-6/h7-11,20,23H,12H2,1-6H3,(H,25,27)/t20-,23?/m1/s1
• InChIKey: AWQIDQOKLTWNJH-PPUHSXQSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-N-[(3,4-dimethoxyphenyl)methyl]-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-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

Database IDs

• PubChem SID: 164263352
• PubChem CID: 16401840

CALCULATED PROPERTIES

• Acid pKa: 13.034338
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4271133
• LogD (pH = 7.4): 2.4271123
• Log P: 2.4271133
• Molar Refractivity: 125.6355 cm^3
• Polarizability: 48.58038 Å^3
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds