About (1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylethanimidate
(1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylethanimidate (PubChem CID 53294079) has the molecular formula C20H16N6O3S
and a molecular weight of 420.45 g/mol. Its IUPAC name is (1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylethanimidate.
Molecular Properties
| Compound Name | (1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylethanimidate |
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| PubChem CID | 53294079 |
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| Molecular Formula | C20H16N6O3S |
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| Molecular Weight | 420.45 g/mol |
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| Exact Mass | 420.10 |
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| IUPAC Name | (1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylethanimidate |
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| SMILES | C[n+]1cc(/N=C(/[O-])CSC2=N/C(=C/c3cccnc3)C(=O)N2c2ccccc2)on1 |
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| InChI | InChI=1S/C20H16N6O3S/c1-25-12-18(29-24-25)23-17(27)13-30-20-22-16(10-14-6-5-9-21-11-14)19(28)26(20)15-7-3-2-4-8-15/h2-12H,13H2,1H3/b16-10+ |
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| InChIKey | AUASAWGQDRLEQT-MHWRWJLKSA-N |
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| XLogP | 1.46 |
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| TPSA | 110.89 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 420.45 |
| LogP ≤ 5 | 1.46 |
| 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)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylethanimidate with MolForge
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Frequently Asked Questions
What is the IUPAC name of (1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylethanimidate?
The IUPAC name of (1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylethanimidate (CID 53294079) is (1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylethanimidate.
What is the SMILES notation for (1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylethanimidate?
The canonical SMILES for (1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylethanimidate is C[n+]1cc(/N=C(/[O-])CSC2=N/C(=C/c3cccnc3)C(=O)N2c2ccccc2)on1.
What is the InChIKey of (1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylethanimidate?
The InChIKey is AUASAWGQDRLEQT-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H16N6O3S/c1-25-12-18(29-24-25)23-17(27)13-30-20-22-16(10-14-6-5-9-21-11-14)19(28)26(20)15-7-3-2-4-8-15/h2-12H,13H2,1H3/b16-10+.
What are the key properties of (1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylethanimidate?
(1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylethanimidate has a molecular weight of 420.45 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylethanimidate is sourced from PubChem (CID 53294079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).