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

• ChemBase ID: 206746
• Molecular Formular: C17H22N2O5S
• Molecular Mass: 366.43198
• Monoisotopic Mass: 366.12494281
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCCCOC)ccc(c3OC)OC
• Canonical SMILES: COCCCNC(=O)[C@@H]1CSC2N1C(=O)c1c2ccc(c1OC)OC
• InChI: InChI=1S/C17H22N2O5S/c1-22-8-4-7-18-15(20)11-9-25-17-10-5-6-12(23-2)14(24-3)13(10)16(21)19(11)17/h5-6,11,17H,4,7-9H2,1-3H3,(H,18,20)/t11-,17?/m0/s1
• InChIKey: AKPMDBPBGZKKJH-PIJUOJQZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262656
• PubChem CID: 16401682

CALCULATED PROPERTIES

• Acid pKa: 13.064203
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.38546368
• LogD (pH = 7.4): 0.38546276
• Log P: 0.38546368
• Molar Refractivity: 95.004 cm^3
• Polarizability: 36.51969 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