About 2-[(4E)-4-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanal
2-[(4E)-4-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanal (PubChem CID 143894322) has the molecular formula C23H17ClN2O2S2
and a molecular weight of 452.99 g/mol. Its IUPAC name is 2-[(4E)-4-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanal.
Molecular Properties
| Compound Name | 2-[(4E)-4-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanal |
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| PubChem CID | 143894322 |
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| Molecular Formula | C23H17ClN2O2S2 |
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| Molecular Weight | 452.99 g/mol |
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| Exact Mass | 452.04 |
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| IUPAC Name | 2-[(4E)-4-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanal |
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| SMILES | O=CC(Cc1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3)s2)NC1=S |
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| InChI | InChI=1S/C23H17ClN2O2S2/c24-17-8-6-16(7-9-17)21-11-10-19(30-21)13-20-22(28)26(23(29)25-20)18(14-27)12-15-4-2-1-3-5-15/h1-11,13-14,18H,12H2,(H,25,29)/b20-13+ |
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| InChIKey | VZBRNIUWIUMGIX-DEDYPNTBSA-N |
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| XLogP | 4.94 |
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| TPSA | 49.41 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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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 | 452.99 |
| LogP ≤ 5 | 4.94 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', '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 2-[(4E)-4-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanal?
The IUPAC name of 2-[(4E)-4-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanal (CID 143894322) is 2-[(4E)-4-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanal.
What is the SMILES notation for 2-[(4E)-4-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanal?
The canonical SMILES for 2-[(4E)-4-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanal is O=CC(Cc1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3)s2)NC1=S.
What is the InChIKey of 2-[(4E)-4-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanal?
The InChIKey is VZBRNIUWIUMGIX-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H17ClN2O2S2/c24-17-8-6-16(7-9-17)21-11-10-19(30-21)13-20-22(28)26(23(29)25-20)18(14-27)12-15-4-2-1-3-5-15/h1-11,13-14,18H,12H2,(H,25,29)/b20-13+.
What are the key properties of 2-[(4E)-4-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanal?
2-[(4E)-4-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanal has a molecular weight of 452.99 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-4-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanal is sourced from PubChem (CID 143894322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).