About 4-[2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate
4-[2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53290728) has the molecular formula C22H18N4O5S
and a molecular weight of 450.48 g/mol. Its IUPAC name is 4-[2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate.
Molecular Properties
| Compound Name | 4-[2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate |
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| PubChem CID | 53290728 |
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| Molecular Formula | C22H18N4O5S |
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| Molecular Weight | 450.48 g/mol |
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| Exact Mass | 450.10 |
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| IUPAC Name | 4-[2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate |
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| SMILES | COc1ccccc1/C=C1/N=C(SCC(=O)c2c([O-])on[n+]2C)N(c2ccccc2)C1=O |
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| InChI | InChI=1S/C22H18N4O5S/c1-25-19(21(29)31-24-25)17(27)13-32-22-23-16(12-14-8-6-7-11-18(14)30-2)20(28)26(22)15-9-4-3-5-10-15/h3-12H,13H2,1-2H3/b16-12+ |
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| InChIKey | ITXDVRSDWCCDMI-FOWTUZBSSA-N |
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| XLogP | 1.94 |
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| TPSA | 111.94 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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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 | 450.48 |
| LogP ≤ 5 | 1.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate (CID 53290728) is 4-[2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate is COc1ccccc1/C=C1/N=C(SCC(=O)c2c([O-])on[n+]2C)N(c2ccccc2)C1=O.
What is the InChIKey of 4-[2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate?
The InChIKey is ITXDVRSDWCCDMI-FOWTUZBSSA-N. The full InChI is InChI=1S/C22H18N4O5S/c1-25-19(21(29)31-24-25)17(27)13-32-22-23-16(12-14-8-6-7-11-18(14)30-2)20(28)26(22)15-9-4-3-5-10-15/h3-12H,13H2,1-2H3/b16-12+.
What are the key properties of 4-[2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate?
4-[2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 450.48 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53290728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).