8-ethoxy-1,3-dimethyl-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H,4H-cyclohepta[c]pyrrol-4-one

• ChemBase ID: 193082
• Molecular Formular: C23H22N2O2S
• Molecular Mass: 390.49798
• Monoisotopic Mass: 390.14019895
• SMILES: c1(n2c(c3c(c2C)c(=O)cccc3OCC)C)nc(c(s1)C)c1ccccc1
• Canonical SMILES: CCOc1cccc(=O)c2c1c(C)n(c2C)c1sc(c(n1)c1ccccc1)C
• InChI: InChI=1S/C23H22N2O2S/c1-5-27-19-13-9-12-18(26)20-14(2)25(15(3)21(19)20)23-24-22(16(4)28-23)17-10-7-6-8-11-17/h6-13H,5H2,1-4H3
• InChIKey: NQHYJSIOTGEUOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-ethoxy-1,3-dimethyl-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H,4H-cyclohepta[c]pyrrol-4-one
• IUPAC Traditional name: 8-ethoxy-1,3-dimethyl-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)cyclohepta[c]pyrrol-4-one

Database IDs

• PubChem SID: 164248992
• PubChem CID: 1792627

CALCULATED PROPERTIES

• Acid pKa: 16.075426
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.919559
• LogD (pH = 7.4): 3.9196982
• Log P: 3.9197
• Molar Refractivity: 127.0837 cm^3
• Polarizability: 44.155334 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds