About (5Z)-3-(2-fluorophenyl)-5-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
(5Z)-3-(2-fluorophenyl)-5-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 24510233) has the molecular formula C21H18FN3O2S
and a molecular weight of 395.46 g/mol. Its IUPAC name is (5Z)-3-(2-fluorophenyl)-5-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
Molecular Properties
| Compound Name | (5Z)-3-(2-fluorophenyl)-5-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one |
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| PubChem CID | 24510233 |
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| Molecular Formula | C21H18FN3O2S |
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| Molecular Weight | 395.46 g/mol |
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| Exact Mass | 395.11 |
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| IUPAC Name | (5Z)-3-(2-fluorophenyl)-5-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one |
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| SMILES | Cc1cc(/C=C2\NC(=S)N(c3ccccc3F)C2=O)c(C)n1Cc1ccco1 |
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| InChI | InChI=1S/C21H18FN3O2S/c1-13-10-15(14(2)24(13)12-16-6-5-9-27-16)11-18-20(26)25(21(28)23-18)19-8-4-3-7-17(19)22/h3-11H,12H2,1-2H3,(H,23,28)/b18-11- |
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| InChIKey | WBICDCHBTMIUOC-WQRHYEAKSA-N |
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| XLogP | 4.15 |
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| TPSA | 50.41 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 28 |
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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 | 395.46 |
| LogP ≤ 5 | 4.15 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-(2-fluorophenyl)-5-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-(2-fluorophenyl)-5-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 24510233) is (5Z)-3-(2-fluorophenyl)-5-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-(2-fluorophenyl)-5-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-(2-fluorophenyl)-5-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is Cc1cc(/C=C2\NC(=S)N(c3ccccc3F)C2=O)c(C)n1Cc1ccco1.
What is the InChIKey of (5Z)-3-(2-fluorophenyl)-5-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is WBICDCHBTMIUOC-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H18FN3O2S/c1-13-10-15(14(2)24(13)12-16-6-5-9-27-16)11-18-20(26)25(21(28)23-18)19-8-4-3-7-17(19)22/h3-11H,12H2,1-2H3,(H,23,28)/b18-11-.
What are the key properties of (5Z)-3-(2-fluorophenyl)-5-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-(2-fluorophenyl)-5-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 395.46 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-fluorophenyl)-5-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 24510233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).