About (5E)-3-(4-fluorophenyl)-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
(5E)-3-(4-fluorophenyl)-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19545792) has the molecular formula C18H12FN5O4S
and a molecular weight of 413.39 g/mol. Its IUPAC name is (5E)-3-(4-fluorophenyl)-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
Molecular Properties
| Compound Name | (5E)-3-(4-fluorophenyl)-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one |
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| PubChem CID | 19545792 |
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| Molecular Formula | C18H12FN5O4S |
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| Molecular Weight | 413.39 g/mol |
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| Exact Mass | 413.06 |
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| IUPAC Name | (5E)-3-(4-fluorophenyl)-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one |
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| SMILES | O=C1/C(=C\c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)NC(=S)N1c1ccc(F)cc1 |
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| InChI | InChI=1S/C18H12FN5O4S/c19-11-1-3-12(4-2-11)23-17(25)16(21-18(23)29)7-14-5-6-15(28-14)10-22-9-13(8-20-22)24(26)27/h1-9H,10H2,(H,21,29)/b16-7+ |
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| InChIKey | ZQMJLZMAEPGUPT-FRKPEAEDSA-N |
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| XLogP | 2.83 |
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| TPSA | 106.44 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 29 |
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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 | 413.39 |
| LogP ≤ 5 | 2.83 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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 (5E)-3-(4-fluorophenyl)-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-(4-fluorophenyl)-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 19545792) is (5E)-3-(4-fluorophenyl)-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-(4-fluorophenyl)-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-(4-fluorophenyl)-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is O=C1/C(=C\c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)NC(=S)N1c1ccc(F)cc1.
What is the InChIKey of (5E)-3-(4-fluorophenyl)-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is ZQMJLZMAEPGUPT-FRKPEAEDSA-N. The full InChI is InChI=1S/C18H12FN5O4S/c19-11-1-3-12(4-2-11)23-17(25)16(21-18(23)29)7-14-5-6-15(28-14)10-22-9-13(8-20-22)24(26)27/h1-9H,10H2,(H,21,29)/b16-7+.
What are the key properties of (5E)-3-(4-fluorophenyl)-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-(4-fluorophenyl)-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 413.39 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(4-fluorophenyl)-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19545792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).