About prop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
prop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 89383379) has the molecular formula C20H14F4N2O3S
and a molecular weight of 438.40 g/mol. Its IUPAC name is prop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
Molecular Properties
| Compound Name | prop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate |
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| PubChem CID | 89383379 |
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| Molecular Formula | C20H14F4N2O3S |
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| Molecular Weight | 438.40 g/mol |
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| Exact Mass | 438.07 |
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| IUPAC Name | prop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate |
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| SMILES | C=CCOC(=O)/C(C#N)=c1\sc(=C=Cc2cc(C(F)(F)F)ccc2F)c(=O)n1CC |
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| InChI | InChI=1S/C20H14F4N2O3S/c1-3-9-29-19(28)14(11-25)18-26(4-2)17(27)16(30-18)8-5-12-10-13(20(22,23)24)6-7-15(12)21/h3,5-7,10H,1,4,9H2,2H3/b18-14- |
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| InChIKey | HTGGJOYFGCXKOX-JXAWBTAJSA-N |
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| XLogP | 2.58 |
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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 | 30 |
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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 | 438.40 |
| LogP ≤ 5 | 2.58 |
| 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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Analyze prop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate with MolForge
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Frequently Asked Questions
What is the IUPAC name of prop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of prop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 89383379) is prop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenylidene]-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-[2-fluoro-5-(trifluoromethyl)phenyl]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for prop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is C=CCOC(=O)/C(C#N)=c1\sc(=C=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-[2-fluoro-5-(trifluoromethyl)phenyl]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is HTGGJOYFGCXKOX-JXAWBTAJSA-N. The full InChI is InChI=1S/C20H14F4N2O3S/c1-3-9-29-19(28)14(11-25)18-26(4-2)17(27)16(30-18)8-5-12-10-13(20(22,23)24)6-7-15(12)21/h3,5-7,10H,1,4,9H2,2H3/b18-14-.
What are the key properties of prop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
prop-2-enyl (2Z)-2-cyano-2-[3-ethyl-5-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 438.40 g/mol, XLogP of 2.58, 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-[2-fluoro-5-(trifluoromethyl)phenyl]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 89383379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).