About (5Z)-5-[[4-[[1-(4-methylphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
(5Z)-5-[[4-[[1-(4-methylphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 155523591) has the molecular formula C20H16N4O2S2
and a molecular weight of 408.51 g/mol. Its IUPAC name is (5Z)-5-[[4-[[1-(4-methylphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | (5Z)-5-[[4-[[1-(4-methylphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| PubChem CID | 155523591 |
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| Molecular Formula | C20H16N4O2S2 |
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| Molecular Weight | 408.51 g/mol |
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| Exact Mass | 408.07 |
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| IUPAC Name | (5Z)-5-[[4-[[1-(4-methylphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| SMILES | Cc1ccc(-n2cc(COc3ccc(/C=C4\SC(=S)NC4=O)cc3)nn2)cc1 |
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| InChI | InChI=1S/C20H16N4O2S2/c1-13-2-6-16(7-3-13)24-11-15(22-23-24)12-26-17-8-4-14(5-9-17)10-18-19(25)21-20(27)28-18/h2-11H,12H2,1H3,(H,21,25,27)/b18-10- |
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| InChIKey | TUALLEZRBWTMMQ-ZDLGFXPLSA-N |
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| XLogP | 3.64 |
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| TPSA | 69.04 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 28 |
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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 | 408.51 |
| LogP ≤ 5 | 3.64 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_rhod_A(235)', '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 (5Z)-5-[[4-[[1-(4-methylphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-[[1-(4-methylphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 155523591) is (5Z)-5-[[4-[[1-(4-methylphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-[[1-(4-methylphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-[[1-(4-methylphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(-n2cc(COc3ccc(/C=C4\SC(=S)NC4=O)cc3)nn2)cc1.
What is the InChIKey of (5Z)-5-[[4-[[1-(4-methylphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is TUALLEZRBWTMMQ-ZDLGFXPLSA-N. The full InChI is InChI=1S/C20H16N4O2S2/c1-13-2-6-16(7-3-13)24-11-15(22-23-24)12-26-17-8-4-14(5-9-17)10-18-19(25)21-20(27)28-18/h2-11H,12H2,1H3,(H,21,25,27)/b18-10-.
What are the key properties of (5Z)-5-[[4-[[1-(4-methylphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[4-[[1-(4-methylphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 408.51 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[[1-(4-methylphenyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 155523591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).