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

• ChemBase ID: 203967
• Molecular Formular: C16H20N2O5S
• Molecular Mass: 352.4054
• Monoisotopic Mass: 352.10929275
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCCOC)ccc(c3OC)OC
• Canonical SMILES: COCCNC(=O)[C@@H]1CSC2N1C(=O)c1c2ccc(c1OC)OC
• InChI: InChI=1S/C16H20N2O5S/c1-21-7-6-17-14(19)10-8-24-16-9-4-5-11(22-2)13(23-3)12(9)15(20)18(10)16/h4-5,10,16H,6-8H2,1-3H3,(H,17,19)/t10-,16?/m0/s1
• InChIKey: DQFVRFUMHDVZLS-VQVVDHBBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259877
• PubChem CID: 16401029

CALCULATED PROPERTIES

• Acid pKa: 13.060753
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.32550395
• LogD (pH = 7.4): 0.32550302
• Log P: 0.32550395
• Molar Refractivity: 90.1386 cm^3
• Polarizability: 34.69079 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