About prop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
prop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 89374298) has the molecular formula C19H14F4N2O3S
and a molecular weight of 426.39 g/mol. Its IUPAC name is prop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
Molecular Properties
| Compound Name | prop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate |
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| PubChem CID | 89374298 |
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| Molecular Formula | C19H14F4N2O3S |
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| Molecular Weight | 426.39 g/mol |
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| Exact Mass | 426.07 |
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| IUPAC Name | prop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate |
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| SMILES | C=CCOC(=O)/C(C#N)=c1\sc(=Cc2cc(C(F)(F)F)ccc2F)c(=O)n1CC |
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| InChI | InChI=1S/C19H14F4N2O3S/c1-3-7-28-18(27)13(10-24)17-25(4-2)16(26)15(29-17)9-11-8-12(19(21,22)23)5-6-14(11)20/h3,5-6,8-9H,1,4,7H2,2H3/b15-9?,17-13- |
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| InChIKey | PSIZIKZXNMSGCC-BSTABTRSSA-N |
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| XLogP | 2.32 |
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| TPSA | 72.09 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 29 |
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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 | 426.39 |
| LogP ≤ 5 | 2.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of prop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of prop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 89374298) is prop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for prop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for prop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is C=CCOC(=O)/C(C#N)=c1\sc(=Cc2cc(C(F)(F)F)ccc2F)c(=O)n1CC.
What is the InChIKey of prop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is PSIZIKZXNMSGCC-BSTABTRSSA-N. The full InChI is InChI=1S/C19H14F4N2O3S/c1-3-7-28-18(27)13(10-24)17-25(4-2)16(26)15(29-17)9-11-8-12(19(21,22)23)5-6-14(11)20/h3,5-6,8-9H,1,4,7H2,2H3/b15-9?,17-13-.
What are the key properties of prop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
prop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 426.39 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 89374298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).