About (5Z)-5-[[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
(5Z)-5-[[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 155551771) has the molecular formula C19H13BrN4O2S2
and a molecular weight of 473.38 g/mol. Its IUPAC name is (5Z)-5-[[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | (5Z)-5-[[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| PubChem CID | 155551771 |
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| Molecular Formula | C19H13BrN4O2S2 |
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| Molecular Weight | 473.38 g/mol |
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| Exact Mass | 471.97 |
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| IUPAC Name | (5Z)-5-[[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| SMILES | O=C1NC(=S)S/C1=C\c1ccc(OCc2cn(-c3ccc(Br)cc3)nn2)cc1 |
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| InChI | InChI=1S/C19H13BrN4O2S2/c20-13-3-5-15(6-4-13)24-10-14(22-23-24)11-26-16-7-1-12(2-8-16)9-17-18(25)21-19(27)28-17/h1-10H,11H2,(H,21,25,27)/b17-9- |
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| InChIKey | AQWUYXBCEWJPSQ-MFOYZWKCSA-N |
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| XLogP | 4.10 |
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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 | 473.38 |
| LogP ≤ 5 | 4.10 |
| 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-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 155551771) is (5Z)-5-[[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C\c1ccc(OCc2cn(-c3ccc(Br)cc3)nn2)cc1.
What is the InChIKey of (5Z)-5-[[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is AQWUYXBCEWJPSQ-MFOYZWKCSA-N. The full InChI is InChI=1S/C19H13BrN4O2S2/c20-13-3-5-15(6-4-13)24-10-14(22-23-24)11-26-16-7-1-12(2-8-16)9-17-18(25)21-19(27)28-17/h1-10H,11H2,(H,21,25,27)/b17-9-.
What are the key properties of (5Z)-5-[[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[4-[[1-(4-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 473.38 g/mol, XLogP of 4.10, 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-bromophenyl)triazol-4-yl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 155551771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).