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

• ChemBase ID: 204252
• Molecular Formular: C22H23ClN2O4S
• Molecular Mass: 446.94702
• Monoisotopic Mass: 446.10670591
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)NCc1c(Cl)cccc1)(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC([C@H]1C(=O)NCc1ccccc1Cl)(C)C
• InChI: InChI=1S/C22H23ClN2O4S/c1-22(2)18(19(26)24-11-12-7-5-6-8-14(12)23)25-20(27)16-13(21(25)30-22)9-10-15(28-3)17(16)29-4/h5-10,18,21H,11H2,1-4H3,(H,24,26)/t18-,21?/m1/s1
• InChIKey: MCTBNONRRQAZHE-ITUIMRKVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260162
• PubChem CID: 16401095

CALCULATED PROPERTIES

• Acid pKa: 13.013177
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3465004
• LogD (pH = 7.4): 3.3464994
• Log P: 3.3465004
• Molar Refractivity: 117.5139 cm^3
• Polarizability: 45.4083 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