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

• ChemBase ID: 203949
• Molecular Formular: C22H24N2O5S
• Molecular Mass: 428.50136
• Monoisotopic Mass: 428.14059288
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCCc1ccc(cc1)OC)ccc(c3OC)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)[C@@H]1CSC2N1C(=O)c1c2ccc(c1OC)OC
• InChI: InChI=1S/C22H24N2O5S/c1-27-14-6-4-13(5-7-14)10-11-23-20(25)16-12-30-22-15-8-9-17(28-2)19(29-3)18(15)21(26)24(16)22/h4-9,16,22H,10-12H2,1-3H3,(H,23,25)/t16-,22?/m0/s1
• InChIKey: GSOGRAPQJPLAMV-CISYCMJJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259859
• PubChem CID: 16401024

CALCULATED PROPERTIES

• Acid pKa: 13.064107
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2279425
• LogD (pH = 7.4): 2.2279415
• Log P: 2.2279425
• Molar Refractivity: 114.9259 cm^3
• Polarizability: 44.206566 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