About (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-3-phenylimidazol-4-one
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-3-phenylimidazol-4-one (PubChem CID 6082806) has the molecular formula C25H19N3O6S
and a molecular weight of 489.51 g/mol. Its IUPAC name is (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-3-phenylimidazol-4-one.
Molecular Properties
| Compound Name | (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-3-phenylimidazol-4-one |
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| PubChem CID | 6082806 |
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| Molecular Formula | C25H19N3O6S |
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| Molecular Weight | 489.51 g/mol |
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| Exact Mass | 489.10 |
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| IUPAC Name | (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-3-phenylimidazol-4-one |
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| SMILES | COc1cc(/C=C2/N=C(SCC(=O)c3ccc([N+](=O)[O-])cc3)N(c3ccccc3)C2=O)ccc1O |
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| InChI | InChI=1S/C25H19N3O6S/c1-34-23-14-16(7-12-21(23)29)13-20-24(31)27(18-5-3-2-4-6-18)25(26-20)35-15-22(30)17-8-10-19(11-9-17)28(32)33/h2-14,29H,15H2,1H3/b20-13+ |
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| InChIKey | IVKCWYSRUDQPSV-DEDYPNTBSA-N |
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| XLogP | 4.67 |
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| TPSA | 122.34 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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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 | 489.51 |
| LogP ≤ 5 | 4.67 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-3-phenylimidazol-4-one?
The IUPAC name of (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-3-phenylimidazol-4-one (CID 6082806) is (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-3-phenylimidazol-4-one.
What is the SMILES notation for (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-3-phenylimidazol-4-one?
The canonical SMILES for (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-3-phenylimidazol-4-one is COc1cc(/C=C2/N=C(SCC(=O)c3ccc([N+](=O)[O-])cc3)N(c3ccccc3)C2=O)ccc1O.
What is the InChIKey of (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-3-phenylimidazol-4-one?
The InChIKey is IVKCWYSRUDQPSV-DEDYPNTBSA-N. The full InChI is InChI=1S/C25H19N3O6S/c1-34-23-14-16(7-12-21(23)29)13-20-24(31)27(18-5-3-2-4-6-18)25(26-20)35-15-22(30)17-8-10-19(11-9-17)28(32)33/h2-14,29H,15H2,1H3/b20-13+.
What are the key properties of (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-3-phenylimidazol-4-one?
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-3-phenylimidazol-4-one has a molecular weight of 489.51 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-3-phenylimidazol-4-one is sourced from PubChem (CID 6082806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).