(1E)-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate

C23H20ClN5O4S — CID 53295770

About (1E)-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate

(1E)-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate (PubChem CID 53295770) has the molecular formula C23H20ClN5O4S and a molecular weight of 497.96 g/mol. Its IUPAC name is (1E)-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate.

Molecular Properties

• Compound Name: (1E)-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate
• PubChem CID: 53295770
• Molecular Formula: C23H20ClN5O4S
• Molecular Weight: 497.96 g/mol
• Exact Mass: 497.09
• IUPAC Name: (1E)-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate
• SMILES: COCC[n+]1cc(/N=C(/[O-])CSC2=N/C(=C/c3ccccc3Cl)C(=O)N2c2ccccc2)on1
• InChI: InChI=1S/C23H20ClN5O4S/c1-32-12-11-28-14-21(33-27-28)26-20(30)15-34-23-25-19(13-16-7-5-6-10-18(16)24)22(31)29(23)17-8-3-2-4-9-17/h2-10,13-14H,11-12,15H2,1H3/b19-13+
• InChIKey: WWOGIKCKVMHPPW-CPNJWEJPSA-N
• XLogP: 2.83
• TPSA: 107.23 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.96
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E)-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate?

The IUPAC name of (1E)-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate (CID 53295770) is (1E)-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate.

What is the SMILES notation for (1E)-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate?

The canonical SMILES for (1E)-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate is COCC[n+]1cc(/N=C(/[O-])CSC2=N/C(=C/c3ccccc3Cl)C(=O)N2c2ccccc2)on1.

What is the InChIKey of (1E)-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate?

The InChIKey is WWOGIKCKVMHPPW-CPNJWEJPSA-N. The full InChI is InChI=1S/C23H20ClN5O4S/c1-32-12-11-28-14-21(33-27-28)26-20(30)15-34-23-25-19(13-16-7-5-6-10-18(16)24)22(31)29(23)17-8-3-2-4-9-17/h2-10,13-14H,11-12,15H2,1H3/b19-13+.

What are the key properties of (1E)-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate?

(1E)-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate has a molecular weight of 497.96 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate is sourced from PubChem (CID 53295770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).