ethyl 3-[2-(3-chlorophenyl)hydrazin-1-ylidene]-2-oxo-3-(phenylsulfanyl)propanoate

• ChemBase ID: 86576
• Molecular Formular: C17H15ClN2O3S
• Molecular Mass: 362.8306
• Monoisotopic Mass: 362.04919103
• SMILES: N(=C(\C(=O)C(=O)OCC)/Sc1ccccc1)/Nc1cc(ccc1)Cl
• Canonical SMILES: CCOC(=O)C(=O)/C(=N/Nc1cccc(c1)Cl)/Sc1ccccc1
• InChI: InChI=1S/C17H15ClN2O3S/c1-2-23-17(22)15(21)16(24-14-9-4-3-5-10-14)20-19-13-8-6-7-12(18)11-13/h3-11,19H,2H2,1H3
• InChIKey: OVAHFLCROHTCQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[2-(3-chlorophenyl)hydrazin-1-ylidene]-2-oxo-3-(phenylsulfanyl)propanoate
• IUPAC Traditional name: ethyl 3-[2-(3-chlorophenyl)hydrazin-1-ylidene]-2-oxo-3-(phenylsulfanyl)propanoate
• Synonyms: ethyl 3-[2-(3-chlorophenyl)hydrazono]-2-oxo-3-(phenylthio)propanoate

Database IDs

• MDL Number: MFCD00663393
• PubChem SID: 162073692
• PubChem CID: 5901577

CALCULATED PROPERTIES

• Acid pKa: 11.040722
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.9921513
• LogD (pH = 7.4): 5.9920554
• Log P: 5.992153
• Molar Refractivity: 96.8348 cm^3
• Polarizability: 36.77934 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false