(3R)-N-[(2,4-dichlorophenyl)methyl]-6,7-dimethoxy-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

• ChemBase ID: 205109
• Molecular Formular: C20H18Cl2N2O4S
• Molecular Mass: 453.33892
• Monoisotopic Mass: 452.03643343
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCc1c(cc(cc1)Cl)Cl)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)C(=O)N1C2SC[C@H]1C(=O)NCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C20H18Cl2N2O4S/c1-27-15-6-5-12-16(17(15)28-2)19(26)24-14(9-29-20(12)24)18(25)23-8-10-3-4-11(21)7-13(10)22/h3-7,14,20H,8-9H2,1-2H3,(H,23,25)/t14-,20?/m0/s1
• InChIKey: PEUQONCNQKBLCG-PVCZSOGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-N-[(2,4-dichlorophenyl)methyl]-6,7-dimethoxy-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
• IUPAC Traditional name: (3R)-N-[(2,4-dichlorophenyl)methyl]-6,7-dimethoxy-5-oxo-2H,3H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

Database IDs

• PubChem SID: 164261019
• PubChem CID: 16401296

CALCULATED PROPERTIES

• Acid pKa: 12.918598
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.305042
• LogD (pH = 7.4): 3.3050406
• Log P: 3.305042
• Molar Refractivity: 113.3173 cm^3
• Polarizability: 43.66298 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