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

• ChemBase ID: 207364
• Molecular Formular: C19H18N2O3S
• Molecular Mass: 354.42282
• Monoisotopic Mass: 354.10381345
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCc1cc(OC)ccc1)cccc3
• Canonical SMILES: COc1cccc(c1)CNC(=O)[C@@H]1CSC2N1C(=O)c1c2cccc1
• InChI: InChI=1S/C19H18N2O3S/c1-24-13-6-4-5-12(9-13)10-20-17(22)16-11-25-19-15-8-3-2-7-14(15)18(23)21(16)19/h2-9,16,19H,10-11H2,1H3,(H,20,22)/t16-,19?/m0/s1
• InChIKey: MEKXGYVZSBTYOE-UCFFOFKASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263274
• PubChem CID: 16401825

CALCULATED PROPERTIES

• Acid pKa: 13.217975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.254624
• LogD (pH = 7.4): 2.2546232
• Log P: 2.254624
• Molar Refractivity: 97.2445 cm^3
• Polarizability: 37.29787 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds