About (5Z)-3-(4-methoxyphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
(5Z)-3-(4-methoxyphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 5433663) has the molecular formula C21H15N3O5S
and a molecular weight of 421.43 g/mol. Its IUPAC name is (5Z)-3-(4-methoxyphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
Molecular Properties
| Compound Name | (5Z)-3-(4-methoxyphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one |
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| PubChem CID | 5433663 |
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| Molecular Formula | C21H15N3O5S |
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| Molecular Weight | 421.43 g/mol |
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| Exact Mass | 421.07 |
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| IUPAC Name | (5Z)-3-(4-methoxyphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one |
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| SMILES | COc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)NC2=S)cc1 |
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| InChI | InChI=1S/C21H15N3O5S/c1-28-16-8-6-14(7-9-16)23-20(25)18(22-21(23)30)12-17-10-11-19(29-17)13-2-4-15(5-3-13)24(26)27/h2-12H,1H3,(H,22,30)/b18-12- |
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| InChIKey | SDLPDPVPRQOCGL-PDGQHHTCSA-N |
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| XLogP | 4.13 |
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| TPSA | 97.85 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 30 |
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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 | 421.43 |
| LogP ≤ 5 | 4.13 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5Z)-3-(4-methoxyphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-(4-methoxyphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 5433663) is (5Z)-3-(4-methoxyphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-(4-methoxyphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-(4-methoxyphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is COc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)NC2=S)cc1.
What is the InChIKey of (5Z)-3-(4-methoxyphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is SDLPDPVPRQOCGL-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H15N3O5S/c1-28-16-8-6-14(7-9-16)23-20(25)18(22-21(23)30)12-17-10-11-19(29-17)13-2-4-15(5-3-13)24(26)27/h2-12H,1H3,(H,22,30)/b18-12-.
What are the key properties of (5Z)-3-(4-methoxyphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-(4-methoxyphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 421.43 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(4-methoxyphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 5433663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).