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

• ChemBase ID: 206700
• Molecular Formular: C20H20N2O2S
• Molecular Mass: 352.45
• Monoisotopic Mass: 352.12454889
• SMILES: N12C(SC([C@H]2C(=O)NCc2ccccc2)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: O=C1c2ccccc2C2N1[C@H](C(=O)NCc1ccccc1)C(S2)(C)C
• InChI: InChI=1S/C20H20N2O2S/c1-20(2)16(17(23)21-12-13-8-4-3-5-9-13)22-18(24)14-10-6-7-11-15(14)19(22)25-20/h3-11,16,19H,12H2,1-2H3,(H,21,23)/t16-,19?/m1/s1
• InChIKey: CHHIACXOSMXAAC-VTBWFHPJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262610
• PubChem CID: 16401666

CALCULATED PROPERTIES

• Acid pKa: 13.198543
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0577984
• LogD (pH = 7.4): 3.0577977
• Log P: 3.0577984
• Molar Refractivity: 99.7827 cm^3
• Polarizability: 38.45749 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds