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

• ChemBase ID: 205614
• Molecular Formular: C16H18N2O4S
• Molecular Mass: 334.39012
• Monoisotopic Mass: 334.09872807
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NC1CC1)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC[C@H]1C(=O)NC1CC1
• InChI: InChI=1S/C16H18N2O4S/c1-21-11-6-5-9-12(13(11)22-2)15(20)18-10(7-23-16(9)18)14(19)17-8-3-4-8/h5-6,8,10,16H,3-4,7H2,1-2H3,(H,17,19)/t10-,16?/m0/s1
• InChIKey: AEAQYCVWAJICDV-VQVVDHBBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261524
• PubChem CID: 16401416

CALCULATED PROPERTIES

• Acid pKa: 13.059037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.838044
• LogD (pH = 7.4): 0.83804303
• Log P: 0.838044
• Molar Refractivity: 86.3063 cm^3
• Polarizability: 33.24392 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds