About 4-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
4-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 69269694) has the molecular formula C23H18F4N4O2S
and a molecular weight of 490.48 g/mol. Its IUPAC name is 4-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.
Molecular Properties
| Compound Name | 4-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile |
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| PubChem CID | 69269694 |
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| Molecular Formula | C23H18F4N4O2S |
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| Molecular Weight | 490.48 g/mol |
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| Exact Mass | 490.11 |
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| IUPAC Name | 4-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile |
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| SMILES | CN1CCN(C2=NC(=O)C(=Cc3ccc(Oc4ccc(C#N)cc4C(F)(F)F)c(F)c3)S2)CC1 |
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| InChI | InChI=1S/C23H18F4N4O2S/c1-30-6-8-31(9-7-30)22-29-21(32)20(34-22)12-14-2-5-19(17(24)11-14)33-18-4-3-15(13-28)10-16(18)23(25,26)27/h2-5,10-12H,6-9H2,1H3 |
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| InChIKey | VRZJOXPQJHCJSM-UHFFFAOYSA-N |
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| XLogP | 4.73 |
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| TPSA | 68.93 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 34 |
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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 | 490.48 |
| LogP ≤ 5 | 4.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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 4-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (CID 69269694) is 4-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is CN1CCN(C2=NC(=O)C(=Cc3ccc(Oc4ccc(C#N)cc4C(F)(F)F)c(F)c3)S2)CC1.
What is the InChIKey of 4-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is VRZJOXPQJHCJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N4O2S/c1-30-6-8-31(9-7-30)22-29-21(32)20(34-22)12-14-2-5-19(17(24)11-14)33-18-4-3-15(13-28)10-16(18)23(25,26)27/h2-5,10-12H,6-9H2,1H3.
What are the key properties of 4-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
4-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 490.48 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 69269694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).