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

• ChemBase ID: 205532
• Molecular Formular: C19H16N2O4S
• Molecular Mass: 368.40634
• Monoisotopic Mass: 368.083078
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCc1cc2c(OCO2)cc1)cccc3
• Canonical SMILES: O=C([C@@H]1CSC2N1C(=O)c1c2cccc1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H16N2O4S/c22-17(20-8-11-5-6-15-16(7-11)25-10-24-15)14-9-26-19-13-4-2-1-3-12(13)18(23)21(14)19/h1-7,14,19H,8-10H2,(H,20,22)/t14-,19?/m0/s1
• InChIKey: YHDCULZWYFVDAB-KTQQKIMGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261442
• PubChem CID: 16401396

CALCULATED PROPERTIES

• Acid pKa: 13.206648
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0355287
• LogD (pH = 7.4): 2.035528
• Log P: 2.0355287
• Molar Refractivity: 96.5482 cm^3
• Polarizability: 37.27244 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds