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

• ChemBase ID: 204118
• Molecular Formular: C24H28N2O5S
• Molecular Mass: 456.55452
• Monoisotopic Mass: 456.17189301
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)NCCc1ccc(cc1)OC)(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)[C@H]1N2C(=O)c3c(C2SC1(C)C)ccc(c3OC)OC
• InChI: InChI=1S/C24H28N2O5S/c1-24(2)20(21(27)25-13-12-14-6-8-15(29-3)9-7-14)26-22(28)18-16(23(26)32-24)10-11-17(30-4)19(18)31-5/h6-11,20,23H,12-13H2,1-5H3,(H,25,27)/t20-,23?/m1/s1
• InChIKey: QMTJKXRSGBLKIR-PPUHSXQSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260028
• PubChem CID: 16401060

CALCULATED PROPERTIES

• Acid pKa: 13.040724
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8734457
• LogD (pH = 7.4): 2.8734448
• Log P: 2.8734457
• Molar Refractivity: 123.9273 cm^3
• Polarizability: 47.88075 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds