About (5E)-1-(3-chlorophenyl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
(5E)-1-(3-chlorophenyl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2172298) has the molecular formula C21H13Cl2N3O2S
and a molecular weight of 442.33 g/mol. Its IUPAC name is (5E)-1-(3-chlorophenyl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
Molecular Properties
| Compound Name | (5E)-1-(3-chlorophenyl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione |
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| PubChem CID | 2172298 |
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| Molecular Formula | C21H13Cl2N3O2S |
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| Molecular Weight | 442.33 g/mol |
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| Exact Mass | 441.01 |
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| IUPAC Name | (5E)-1-(3-chlorophenyl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione |
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| SMILES | O=C1NC(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cccn1-c1ccc(Cl)cc1 |
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| InChI | InChI=1S/C21H13Cl2N3O2S/c22-13-6-8-15(9-7-13)25-10-2-5-16(25)12-18-19(27)24-21(29)26(20(18)28)17-4-1-3-14(23)11-17/h1-12H,(H,24,27,29)/b18-12+ |
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| InChIKey | DXNVVUNVNKTWDM-LDADJPATSA-N |
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| XLogP | 4.62 |
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| TPSA | 54.34 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 3 |
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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 | 442.33 |
| LogP ≤ 5 | 4.62 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5E)-1-(3-chlorophenyl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(3-chlorophenyl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2172298) is (5E)-1-(3-chlorophenyl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(3-chlorophenyl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(3-chlorophenyl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cccn1-c1ccc(Cl)cc1.
What is the InChIKey of (5E)-1-(3-chlorophenyl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is DXNVVUNVNKTWDM-LDADJPATSA-N. The full InChI is InChI=1S/C21H13Cl2N3O2S/c22-13-6-8-15(9-7-13)25-10-2-5-16(25)12-18-19(27)24-21(29)26(20(18)28)17-4-1-3-14(23)11-17/h1-12H,(H,24,27,29)/b18-12+.
What are the key properties of (5E)-1-(3-chlorophenyl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(3-chlorophenyl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 442.33 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(3-chlorophenyl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2172298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).