(3R)-N-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

• ChemBase ID: 206761
• Molecular Formular: C22H24N2O4S
• Molecular Mass: 412.50196
• Monoisotopic Mass: 412.14567826
• SMILES: N12C(SC([C@H]2C(=O)NCc2cc(c(cc2)OC)OC)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: COc1cc(CNC(=O)[C@H]2N3C(SC2(C)C)c2c(C3=O)cccc2)ccc1OC
• InChI: InChI=1S/C22H24N2O4S/c1-22(2)18(24-20(26)14-7-5-6-8-15(14)21(24)29-22)19(25)23-12-13-9-10-16(27-3)17(11-13)28-4/h5-11,18,21H,12H2,1-4H3,(H,23,25)/t18-,21?/m1/s1
• InChIKey: PHDHAJHGGVGUEH-ITUIMRKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-N-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
• IUPAC Traditional name: (3R)-N-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

Database IDs

• PubChem SID: 164262671
• PubChem CID: 16401687

CALCULATED PROPERTIES

• Acid pKa: 13.193021
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7424557
• LogD (pH = 7.4): 2.742455
• Log P: 2.7424557
• Molar Refractivity: 112.7091 cm^3
• Polarizability: 43.50711 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds