About (1E)-2-[(4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate
(1E)-2-[(4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate (PubChem CID 53295768) has the molecular formula C23H19ClFN5O4S
and a molecular weight of 515.95 g/mol. Its IUPAC name is (1E)-2-[(4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate.
Molecular Properties
| Compound Name | (1E)-2-[(4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate |
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| PubChem CID | 53295768 |
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| Molecular Formula | C23H19ClFN5O4S |
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| Molecular Weight | 515.95 g/mol |
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| Exact Mass | 515.08 |
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| IUPAC Name | (1E)-2-[(4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate |
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| SMILES | COCC[n+]1cc(/N=C(/[O-])CSC2=N/C(=C\c3c(F)cccc3Cl)C(=O)N2c2ccccc2)on1 |
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| InChI | InChI=1S/C23H19ClFN5O4S/c1-33-11-10-29-13-21(34-28-29)27-20(31)14-35-23-26-19(12-16-17(24)8-5-9-18(16)25)22(32)30(23)15-6-3-2-4-7-15/h2-9,12-13H,10-11,14H2,1H3/b19-12- |
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| InChIKey | KHNKDTXSAHLUTJ-UNOMPAQXSA-N |
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| XLogP | 2.97 |
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| TPSA | 107.23 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 515.95 |
| LogP ≤ 5 | 2.97 |
| 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'} |
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Analyze (1E)-2-[(4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate with MolForge
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Frequently Asked Questions
What is the IUPAC name of (1E)-2-[(4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate?
The IUPAC name of (1E)-2-[(4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate (CID 53295768) is (1E)-2-[(4Z)-4-[(2-chloro-6-fluorophenyl)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-[(4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate?
The canonical SMILES for (1E)-2-[(4Z)-4-[(2-chloro-6-fluorophenyl)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\c3c(F)cccc3Cl)C(=O)N2c2ccccc2)on1.
What is the InChIKey of (1E)-2-[(4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate?
The InChIKey is KHNKDTXSAHLUTJ-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H19ClFN5O4S/c1-33-11-10-29-13-21(34-28-29)27-20(31)14-35-23-26-19(12-16-17(24)8-5-9-18(16)25)22(32)30(23)15-6-3-2-4-7-15/h2-9,12-13H,10-11,14H2,1H3/b19-12-.
What are the key properties of (1E)-2-[(4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate?
(1E)-2-[(4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate has a molecular weight of 515.95 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-[(4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]ethanimidate is sourced from PubChem (CID 53295768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).