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

• ChemBase ID: 204471
• Molecular Formular: C19H18N2O2S
• Molecular Mass: 338.42342
• Monoisotopic Mass: 338.10889883
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCCc1ccccc1)cccc3
• Canonical SMILES: O=C([C@@H]1CSC2N1C(=O)c1c2cccc1)NCCc1ccccc1
• InChI: InChI=1S/C19H18N2O2S/c22-17(20-11-10-13-6-2-1-3-7-13)16-12-24-19-15-9-5-4-8-14(15)18(23)21(16)19/h1-9,16,19H,10-12H2,(H,20,22)/t16-,19?/m0/s1
• InChIKey: GYSDVSFCWMVRGQ-UCFFOFKASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260381
• PubChem CID: 16401145

CALCULATED PROPERTIES

• Acid pKa: 13.225504
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7009563
• LogD (pH = 7.4): 2.7009556
• Log P: 2.7009563
• Molar Refractivity: 95.5363 cm^3
• Polarizability: 36.61606 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds