About 4-[2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyloxadiazol-3-ium-5-olate
4-[2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 53291008) has the molecular formula C26H17ClN4O4S
and a molecular weight of 516.97 g/mol. Its IUPAC name is 4-[2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyloxadiazol-3-ium-5-olate.
Molecular Properties
| Compound Name | 4-[2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyloxadiazol-3-ium-5-olate |
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| PubChem CID | 53291008 |
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| Molecular Formula | C26H17ClN4O4S |
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| Molecular Weight | 516.97 g/mol |
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| Exact Mass | 516.07 |
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| IUPAC Name | 4-[2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyloxadiazol-3-ium-5-olate |
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| SMILES | O=C(CSC1=N/C(=C/c2ccccc2Cl)C(=O)N1c1ccccc1)c1c([O-])on[n+]1-c1ccccc1 |
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| InChI | InChI=1S/C26H17ClN4O4S/c27-20-14-8-7-9-17(20)15-21-24(33)30(18-10-3-1-4-11-18)26(28-21)36-16-22(32)23-25(34)35-29-31(23)19-12-5-2-6-13-19/h1-15H,16H2/b21-15+ |
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| InChIKey | VVSHFBGFEHVBAW-RCCKNPSSSA-N |
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| XLogP | 4.04 |
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| TPSA | 102.71 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 516.97 |
| LogP ≤ 5 | 4.04 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyloxadiazol-3-ium-5-olate (CID 53291008) is 4-[2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyloxadiazol-3-ium-5-olate is O=C(CSC1=N/C(=C/c2ccccc2Cl)C(=O)N1c1ccccc1)c1c([O-])on[n+]1-c1ccccc1.
What is the InChIKey of 4-[2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyloxadiazol-3-ium-5-olate?
The InChIKey is VVSHFBGFEHVBAW-RCCKNPSSSA-N. The full InChI is InChI=1S/C26H17ClN4O4S/c27-20-14-8-7-9-17(20)15-21-24(33)30(18-10-3-1-4-11-18)26(28-21)36-16-22(32)23-25(34)35-29-31(23)19-12-5-2-6-13-19/h1-15H,16H2/b21-15+.
What are the key properties of 4-[2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyloxadiazol-3-ium-5-olate?
4-[2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 516.97 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4E)-4-[(2-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53291008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).