About 2-[4-[[(5Z)-5-[[4-methyl-3-(trifluoromethyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile
2-[4-[[(5Z)-5-[[4-methyl-3-(trifluoromethyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile (PubChem CID 88912140) has the molecular formula C26H17F3N2O2S
and a molecular weight of 478.50 g/mol. Its IUPAC name is 2-[4-[[(5Z)-5-[[4-methyl-3-(trifluoromethyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile.
Molecular Properties
| Compound Name | 2-[4-[[(5Z)-5-[[4-methyl-3-(trifluoromethyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile |
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| PubChem CID | 88912140 |
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| Molecular Formula | C26H17F3N2O2S |
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| Molecular Weight | 478.50 g/mol |
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| Exact Mass | 478.10 |
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| IUPAC Name | 2-[4-[[(5Z)-5-[[4-methyl-3-(trifluoromethyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile |
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| SMILES | Cc1ccc(/C=C2\SC(=O)N(Cc3ccc(-c4ccccc4C#N)cc3)C2=O)cc1C(F)(F)F |
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| InChI | InChI=1S/C26H17F3N2O2S/c1-16-6-7-18(12-22(16)26(27,28)29)13-23-24(32)31(25(33)34-23)15-17-8-10-19(11-9-17)21-5-3-2-4-20(21)14-30/h2-13H,15H2,1H3/b23-13- |
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| InChIKey | GAPNCTXCKDARPH-QRVIBDJDSA-N |
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| XLogP | 6.79 |
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| TPSA | 61.17 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 478.50 |
| LogP ≤ 5 | 6.79 |
| 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': 'thioester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[(5Z)-5-[[4-methyl-3-(trifluoromethyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[(5Z)-5-[[4-methyl-3-(trifluoromethyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile (CID 88912140) is 2-[4-[[(5Z)-5-[[4-methyl-3-(trifluoromethyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[(5Z)-5-[[4-methyl-3-(trifluoromethyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[(5Z)-5-[[4-methyl-3-(trifluoromethyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile is Cc1ccc(/C=C2\SC(=O)N(Cc3ccc(-c4ccccc4C#N)cc3)C2=O)cc1C(F)(F)F.
What is the InChIKey of 2-[4-[[(5Z)-5-[[4-methyl-3-(trifluoromethyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile?
The InChIKey is GAPNCTXCKDARPH-QRVIBDJDSA-N. The full InChI is InChI=1S/C26H17F3N2O2S/c1-16-6-7-18(12-22(16)26(27,28)29)13-23-24(32)31(25(33)34-23)15-17-8-10-19(11-9-17)21-5-3-2-4-20(21)14-30/h2-13H,15H2,1H3/b23-13-.
What are the key properties of 2-[4-[[(5Z)-5-[[4-methyl-3-(trifluoromethyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile?
2-[4-[[(5Z)-5-[[4-methyl-3-(trifluoromethyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile has a molecular weight of 478.50 g/mol, XLogP of 6.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(5Z)-5-[[4-methyl-3-(trifluoromethyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 88912140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).