About 4-[2-[(4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
4-[2-[(4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (PubChem CID 53290231) has the molecular formula C27H18ClFN4O5S
and a molecular weight of 564.98 g/mol. Its IUPAC name is 4-[2-[(4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.
Molecular Properties
| Compound Name | 4-[2-[(4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate |
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| PubChem CID | 53290231 |
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| Molecular Formula | C27H18ClFN4O5S |
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| Molecular Weight | 564.98 g/mol |
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| Exact Mass | 564.07 |
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| IUPAC Name | 4-[2-[(4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate |
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| SMILES | COc1ccc(-[n+]2noc([O-])c2C(=O)CSC2=N/C(=C\c3c(F)cccc3Cl)C(=O)N2c2ccccc2)cc1 |
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| InChI | InChI=1S/C27H18ClFN4O5S/c1-37-18-12-10-17(11-13-18)33-24(26(36)38-31-33)23(34)15-39-27-30-22(14-19-20(28)8-5-9-21(19)29)25(35)32(27)16-6-3-2-4-7-16/h2-14H,15H2,1H3/b22-14- |
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| InChIKey | ZYGXQEKHCSANSQ-HMAPJEAMSA-N |
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| XLogP | 4.19 |
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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 | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 564.98 |
| LogP ≤ 5 | 4.19 |
| 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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Analyze 4-[2-[(4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[2-[(4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 4-[2-[(4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (CID 53290231) is 4-[2-[(4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[2-[(4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[2-[(4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is COc1ccc(-[n+]2noc([O-])c2C(=O)CSC2=N/C(=C\c3c(F)cccc3Cl)C(=O)N2c2ccccc2)cc1.
What is the InChIKey of 4-[2-[(4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is ZYGXQEKHCSANSQ-HMAPJEAMSA-N. The full InChI is InChI=1S/C27H18ClFN4O5S/c1-37-18-12-10-17(11-13-18)33-24(26(36)38-31-33)23(34)15-39-27-30-22(14-19-20(28)8-5-9-21(19)29)25(35)32(27)16-6-3-2-4-7-16/h2-14H,15H2,1H3/b22-14-.
What are the key properties of 4-[2-[(4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
4-[2-[(4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 564.98 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4Z)-4-[(2-chloro-6-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53290231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).