About 4-[2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
4-[2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (PubChem CID 53290177) has the molecular formula C29H24N4O7S
and a molecular weight of 572.60 g/mol. Its IUPAC name is 4-[2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.
Molecular Properties
| Compound Name | 4-[2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate |
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| PubChem CID | 53290177 |
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| Molecular Formula | C29H24N4O7S |
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| Molecular Weight | 572.60 g/mol |
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| Exact Mass | 572.14 |
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| IUPAC Name | 4-[2-[(4E)-4-[(2,3-dimethoxyphenyl)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/c3cccc(OC)c3OC)C(=O)N2c2ccccc2)cc1 |
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| InChI | InChI=1S/C29H24N4O7S/c1-37-21-14-12-20(13-15-21)33-25(28(36)40-31-33)23(34)17-41-29-30-22(27(35)32(29)19-9-5-4-6-10-19)16-18-8-7-11-24(38-2)26(18)39-3/h4-16H,17H2,1-3H3/b22-16+ |
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| InChIKey | LTJKFGXDYHDHGB-CJLVFECKSA-N |
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| XLogP | 3.41 |
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| TPSA | 130.40 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 572.60 |
| LogP ≤ 5 | 3.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
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-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 4-[2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (CID 53290177) is 4-[2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[2-[(4E)-4-[(2,3-dimethoxyphenyl)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/c3cccc(OC)c3OC)C(=O)N2c2ccccc2)cc1.
What is the InChIKey of 4-[2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is LTJKFGXDYHDHGB-CJLVFECKSA-N. The full InChI is InChI=1S/C29H24N4O7S/c1-37-21-14-12-20(13-15-21)33-25(28(36)40-31-33)23(34)17-41-29-30-22(27(35)32(29)19-9-5-4-6-10-19)16-18-8-7-11-24(38-2)26(18)39-3/h4-16H,17H2,1-3H3/b22-16+.
What are the key properties of 4-[2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
4-[2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 572.60 g/mol, XLogP of 3.41, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53290177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).