About (5Z)-3-methyl-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-1-id-4-one;yttrium
(5Z)-3-methyl-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-1-id-4-one;yttrium (PubChem CID 58223196) has the molecular formula C16H15N4OSY-
and a molecular weight of 400.30 g/mol. Its IUPAC name is (5Z)-3-methyl-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-1-id-4-one;yttrium.
Molecular Properties
| Compound Name | (5Z)-3-methyl-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-1-id-4-one;yttrium |
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| PubChem CID | 58223196 |
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| Molecular Formula | C16H15N4OSY- |
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| Molecular Weight | 400.30 g/mol |
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| Exact Mass | 400.00 |
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| IUPAC Name | (5Z)-3-methyl-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-1-id-4-one;yttrium |
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| SMILES | Cc1cn(-c2ccc(/C=C3\[N-]C(=S)N(C)C3=O)cc2C)cn1.[Y] |
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| InChI | InChI=1S/C16H16N4OS.Y/c1-10-6-12(7-13-15(21)19(3)16(22)18-13)4-5-14(10)20-8-11(2)17-9-20;/h4-9H,1-3H3,(H,18,22);/p-1/b13-7-; |
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| InChIKey | SEQSYTRTBMZCQJ-QCCGTXRUSA-M |
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| XLogP | 2.96 |
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| TPSA | 52.23 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 23 |
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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 | 400.30 |
| LogP ≤ 5 | 2.96 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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 (5Z)-3-methyl-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-1-id-4-one;yttrium?
The IUPAC name of (5Z)-3-methyl-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-1-id-4-one;yttrium (CID 58223196) is (5Z)-3-methyl-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-1-id-4-one;yttrium.
What is the SMILES notation for (5Z)-3-methyl-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-1-id-4-one;yttrium?
The canonical SMILES for (5Z)-3-methyl-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-1-id-4-one;yttrium is Cc1cn(-c2ccc(/C=C3\[N-]C(=S)N(C)C3=O)cc2C)cn1.[Y].
What is the InChIKey of (5Z)-3-methyl-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-1-id-4-one;yttrium?
The InChIKey is SEQSYTRTBMZCQJ-QCCGTXRUSA-M. The full InChI is InChI=1S/C16H16N4OS.Y/c1-10-6-12(7-13-15(21)19(3)16(22)18-13)4-5-14(10)20-8-11(2)17-9-20;/h4-9H,1-3H3,(H,18,22);/p-1/b13-7-;.
What are the key properties of (5Z)-3-methyl-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-1-id-4-one;yttrium?
(5Z)-3-methyl-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-1-id-4-one;yttrium has a molecular weight of 400.30 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-methyl-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-sulfanylideneimidazolidin-1-id-4-one;yttrium is sourced from PubChem (CID 58223196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).