About (5Z)-5-[[3-fluoro-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one
(5Z)-5-[[3-fluoro-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 71066945) has the molecular formula C22H17F4N3O3S
and a molecular weight of 479.46 g/mol. Its IUPAC name is (5Z)-5-[[3-fluoro-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one.
Molecular Properties
| Compound Name | (5Z)-5-[[3-fluoro-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one |
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| PubChem CID | 71066945 |
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| Molecular Formula | C22H17F4N3O3S |
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| Molecular Weight | 479.46 g/mol |
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| Exact Mass | 479.09 |
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| IUPAC Name | (5Z)-5-[[3-fluoro-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one |
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| SMILES | Cc1ccc(Oc2ccc(/C=C3\SC(N4CCNC(=O)C4)=NC3=O)cc2F)c(C(F)(F)F)c1 |
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| InChI | InChI=1S/C22H17F4N3O3S/c1-12-2-4-16(14(8-12)22(24,25)26)32-17-5-3-13(9-15(17)23)10-18-20(31)28-21(33-18)29-7-6-27-19(30)11-29/h2-5,8-10H,6-7,11H2,1H3,(H,27,30)/b18-10- |
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| InChIKey | WCWZMNRPCWLVQZ-ZDLGFXPLSA-N |
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| XLogP | 4.35 |
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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 | 479.46 |
| LogP ≤ 5 | 4.35 |
| 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-[[3-fluoro-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[[3-fluoro-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one (CID 71066945) is (5Z)-5-[[3-fluoro-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[[3-fluoro-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[[3-fluoro-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one is Cc1ccc(Oc2ccc(/C=C3\SC(N4CCNC(=O)C4)=NC3=O)cc2F)c(C(F)(F)F)c1.
What is the InChIKey of (5Z)-5-[[3-fluoro-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one?
The InChIKey is WCWZMNRPCWLVQZ-ZDLGFXPLSA-N. The full InChI is InChI=1S/C22H17F4N3O3S/c1-12-2-4-16(14(8-12)22(24,25)26)32-17-5-3-13(9-15(17)23)10-18-20(31)28-21(33-18)29-7-6-27-19(30)11-29/h2-5,8-10H,6-7,11H2,1H3,(H,27,30)/b18-10-.
What are the key properties of (5Z)-5-[[3-fluoro-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one?
(5Z)-5-[[3-fluoro-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 479.46 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-fluoro-4-[4-methyl-2-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 71066945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).