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

• ChemBase ID: 203953
• Molecular Formular: C20H22N2O5S
• Molecular Mass: 402.46408
• Monoisotopic Mass: 402.12494281
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)NCc1occc1)(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC([C@H]1C(=O)NCc1ccco1)(C)C
• InChI: InChI=1S/C20H22N2O5S/c1-20(2)16(17(23)21-10-11-6-5-9-27-11)22-18(24)14-12(19(22)28-20)7-8-13(25-3)15(14)26-4/h5-9,16,19H,10H2,1-4H3,(H,21,23)/t16-,19?/m1/s1
• InChIKey: AWSJYMLYGJDRKO-VTBWFHPJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259863
• PubChem CID: 16401025

CALCULATED PROPERTIES

• Acid pKa: 12.487661
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8027024
• LogD (pH = 7.4): 1.8026992
• Log P: 1.8027024
• Molar Refractivity: 105.1 cm^3
• Polarizability: 40.428413 Å^3
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds