About (5Z)-5-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one
(5Z)-5-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 59804168) has the molecular formula C21H14ClF4N3O3S
and a molecular weight of 499.87 g/mol. Its IUPAC name is (5Z)-5-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one.
Molecular Properties
| Compound Name | (5Z)-5-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one |
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| PubChem CID | 59804168 |
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| Molecular Formula | C21H14ClF4N3O3S |
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| Molecular Weight | 499.87 g/mol |
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| Exact Mass | 499.04 |
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| IUPAC Name | (5Z)-5-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one |
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| SMILES | O=C1CN(C2=NC(=O)/C(=C/c3ccc(Oc4ccc(Cl)cc4C(F)(F)F)c(F)c3)S2)CCN1 |
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| InChI | InChI=1S/C21H14ClF4N3O3S/c22-12-2-4-15(13(9-12)21(24,25)26)32-16-3-1-11(7-14(16)23)8-17-19(31)28-20(33-17)29-6-5-27-18(30)10-29/h1-4,7-9H,5-6,10H2,(H,27,30)/b17-8- |
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| InChIKey | FYNKAJZPIJNFMT-IUXPMGMMSA-N |
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| XLogP | 4.69 |
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| TPSA | 71.00 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 33 |
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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 | 499.87 |
| LogP ≤ 5 | 4.69 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_B(90)', '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-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one (CID 59804168) is (5Z)-5-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one is O=C1CN(C2=NC(=O)/C(=C/c3ccc(Oc4ccc(Cl)cc4C(F)(F)F)c(F)c3)S2)CCN1.
What is the InChIKey of (5Z)-5-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one?
The InChIKey is FYNKAJZPIJNFMT-IUXPMGMMSA-N. The full InChI is InChI=1S/C21H14ClF4N3O3S/c22-12-2-4-15(13(9-12)21(24,25)26)32-16-3-1-11(7-14(16)23)8-17-19(31)28-20(33-17)29-6-5-27-18(30)10-29/h1-4,7-9H,5-6,10H2,(H,27,30)/b17-8-.
What are the key properties of (5Z)-5-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one?
(5Z)-5-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 499.87 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 59804168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).