About (5E)-5-[[3-(2-hydroxyethoxy)phenyl]methylidene]-1-methyl-3-(4-phenoxyphenyl)-2-sulfanylideneimidazolidin-4-one
(5E)-5-[[3-(2-hydroxyethoxy)phenyl]methylidene]-1-methyl-3-(4-phenoxyphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 46102298) has the molecular formula C25H22N2O4S
and a molecular weight of 446.53 g/mol. Its IUPAC name is (5E)-5-[[3-(2-hydroxyethoxy)phenyl]methylidene]-1-methyl-3-(4-phenoxyphenyl)-2-sulfanylideneimidazolidin-4-one.
Molecular Properties
| Compound Name | (5E)-5-[[3-(2-hydroxyethoxy)phenyl]methylidene]-1-methyl-3-(4-phenoxyphenyl)-2-sulfanylideneimidazolidin-4-one |
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| PubChem CID | 46102298 |
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| Molecular Formula | C25H22N2O4S |
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| Molecular Weight | 446.53 g/mol |
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| Exact Mass | 446.13 |
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| IUPAC Name | (5E)-5-[[3-(2-hydroxyethoxy)phenyl]methylidene]-1-methyl-3-(4-phenoxyphenyl)-2-sulfanylideneimidazolidin-4-one |
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| SMILES | CN1C(=S)N(c2ccc(Oc3ccccc3)cc2)C(=O)/C1=C\c1cccc(OCCO)c1 |
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| InChI | InChI=1S/C25H22N2O4S/c1-26-23(17-18-6-5-9-22(16-18)30-15-14-28)24(29)27(25(26)32)19-10-12-21(13-11-19)31-20-7-3-2-4-8-20/h2-13,16-17,28H,14-15H2,1H3/b23-17+ |
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| InChIKey | PXJXLSREGFMFJK-HAVVHWLPSA-N |
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| XLogP | 4.45 |
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| TPSA | 62.24 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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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 | 446.53 |
| LogP ≤ 5 | 4.45 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'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 (5E)-5-[[3-(2-hydroxyethoxy)phenyl]methylidene]-1-methyl-3-(4-phenoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[3-(2-hydroxyethoxy)phenyl]methylidene]-1-methyl-3-(4-phenoxyphenyl)-2-sulfanylideneimidazolidin-4-one (CID 46102298) is (5E)-5-[[3-(2-hydroxyethoxy)phenyl]methylidene]-1-methyl-3-(4-phenoxyphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[3-(2-hydroxyethoxy)phenyl]methylidene]-1-methyl-3-(4-phenoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[3-(2-hydroxyethoxy)phenyl]methylidene]-1-methyl-3-(4-phenoxyphenyl)-2-sulfanylideneimidazolidin-4-one is CN1C(=S)N(c2ccc(Oc3ccccc3)cc2)C(=O)/C1=C\c1cccc(OCCO)c1.
What is the InChIKey of (5E)-5-[[3-(2-hydroxyethoxy)phenyl]methylidene]-1-methyl-3-(4-phenoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is PXJXLSREGFMFJK-HAVVHWLPSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-26-23(17-18-6-5-9-22(16-18)30-15-14-28)24(29)27(25(26)32)19-10-12-21(13-11-19)31-20-7-3-2-4-8-20/h2-13,16-17,28H,14-15H2,1H3/b23-17+.
What are the key properties of (5E)-5-[[3-(2-hydroxyethoxy)phenyl]methylidene]-1-methyl-3-(4-phenoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[3-(2-hydroxyethoxy)phenyl]methylidene]-1-methyl-3-(4-phenoxyphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 446.53 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-(2-hydroxyethoxy)phenyl]methylidene]-1-methyl-3-(4-phenoxyphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 46102298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).