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

• ChemBase ID: 205793
• Molecular Formular: C18H24N2O5S
• Molecular Mass: 380.45856
• Monoisotopic Mass: 380.14059288
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)NCCOC)(C)C)ccc(c3OC)OC
• Canonical SMILES: COCCNC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)c(OC)c(cc1)OC
• InChI: InChI=1S/C18H24N2O5S/c1-18(2)14(15(21)19-8-9-23-3)20-16(22)12-10(17(20)26-18)6-7-11(24-4)13(12)25-5/h6-7,14,17H,8-9H2,1-5H3,(H,19,21)/t14-,17?/m1/s1
• InChIKey: FGRLZFFXDLDVAV-XPCCGILXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261703
• PubChem CID: 16401450

CALCULATED PROPERTIES

• Acid pKa: 13.038682
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.97100717
• LogD (pH = 7.4): 0.9710062
• Log P: 0.97100717
• Molar Refractivity: 99.14 cm^3
• Polarizability: 38.351925 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