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

• ChemBase ID: 205453
• Molecular Formular: C23H26N2O6S
• Molecular Mass: 458.52734
• Monoisotopic Mass: 458.15115756
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCCc1cc(c(cc1)OC)OC)ccc(c3OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)[C@@H]2CSC3N2C(=O)c2c3ccc(c2OC)OC)ccc1OC
• InChI: InChI=1S/C23H26N2O6S/c1-28-16-7-5-13(11-18(16)30-3)9-10-24-21(26)15-12-32-23-14-6-8-17(29-2)20(31-4)19(14)22(27)25(15)23/h5-8,11,15,23H,9-10,12H2,1-4H3,(H,24,26)/t15-,23?/m0/s1
• InChIKey: RBJKEYOFNZPJRW-NGMICRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261363
• PubChem CID: 16401380

CALCULATED PROPERTIES

• Acid pKa: 13.062395
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0702713
• LogD (pH = 7.4): 2.0702703
• Log P: 2.0702713
• Molar Refractivity: 121.3891 cm^3
• Polarizability: 46.746384 Å^3
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds