About (5Z)-5-[[2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-2-pyridin-4-ylimino-1,3-thiazolidin-4-one
(5Z)-5-[[2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-2-pyridin-4-ylimino-1,3-thiazolidin-4-one (PubChem CID 177375975) has the molecular formula C25H19ClN6O2S
and a molecular weight of 502.99 g/mol. Its IUPAC name is (5Z)-5-[[2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-2-pyridin-4-ylimino-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | (5Z)-5-[[2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-2-pyridin-4-ylimino-1,3-thiazolidin-4-one |
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| PubChem CID | 177375975 |
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| Molecular Formula | C25H19ClN6O2S |
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| Molecular Weight | 502.99 g/mol |
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| Exact Mass | 502.10 |
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| IUPAC Name | (5Z)-5-[[2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-2-pyridin-4-ylimino-1,3-thiazolidin-4-one |
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| SMILES | O=C1N/C(=N\c2ccncc2)S/C1=C\c1ccccc1OCc1cn(Cc2ccccc2Cl)nn1 |
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| InChI | InChI=1S/C25H19ClN6O2S/c26-21-7-3-1-6-18(21)14-32-15-20(30-31-32)16-34-22-8-4-2-5-17(22)13-23-24(33)29-25(35-23)28-19-9-11-27-12-10-19/h1-13,15H,14,16H2,(H,27,28,29,33)/b23-13- |
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| InChIKey | SEGUUDCWRDBGGL-QRVIBDJDSA-N |
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| XLogP | 4.85 |
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| TPSA | 94.29 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 502.99 |
| LogP ≤ 5 | 4.85 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5Z)-5-[[2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-2-pyridin-4-ylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-2-pyridin-4-ylimino-1,3-thiazolidin-4-one (CID 177375975) is (5Z)-5-[[2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-2-pyridin-4-ylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-2-pyridin-4-ylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-2-pyridin-4-ylimino-1,3-thiazolidin-4-one is O=C1N/C(=N\c2ccncc2)S/C1=C\c1ccccc1OCc1cn(Cc2ccccc2Cl)nn1.
What is the InChIKey of (5Z)-5-[[2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-2-pyridin-4-ylimino-1,3-thiazolidin-4-one?
The InChIKey is SEGUUDCWRDBGGL-QRVIBDJDSA-N. The full InChI is InChI=1S/C25H19ClN6O2S/c26-21-7-3-1-6-18(21)14-32-15-20(30-31-32)16-34-22-8-4-2-5-17(22)13-23-24(33)29-25(35-23)28-19-9-11-27-12-10-19/h1-13,15H,14,16H2,(H,27,28,29,33)/b23-13-.
What are the key properties of (5Z)-5-[[2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-2-pyridin-4-ylimino-1,3-thiazolidin-4-one?
(5Z)-5-[[2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-2-pyridin-4-ylimino-1,3-thiazolidin-4-one has a molecular weight of 502.99 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-2-pyridin-4-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 177375975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).