About (5Z)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
(5Z)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 69016674) has the molecular formula C23H20ClF3N2O3S
and a molecular weight of 496.94 g/mol. Its IUPAC name is (5Z)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one.
Molecular Properties
| Compound Name | (5Z)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one |
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| PubChem CID | 69016674 |
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| Molecular Formula | C23H20ClF3N2O3S |
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| Molecular Weight | 496.94 g/mol |
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| Exact Mass | 496.08 |
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| IUPAC Name | (5Z)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one |
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| SMILES | COc1cccc(/C=C2\SC(N3CCC(O)(c4ccc(Cl)c(C(F)(F)F)c4)CC3)=NC2=O)c1 |
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| InChI | InChI=1S/C23H20ClF3N2O3S/c1-32-16-4-2-3-14(11-16)12-19-20(30)28-21(33-19)29-9-7-22(31,8-10-29)15-5-6-18(24)17(13-15)23(25,26)27/h2-6,11-13,31H,7-10H2,1H3/b19-12- |
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| InChIKey | NOCVOAYQDHSCPH-UNOMPAQXSA-N |
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| XLogP | 5.32 |
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| TPSA | 62.13 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
1 violation
| Rule | Value |
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| MW ≤ 500 | 496.94 |
| LogP ≤ 5 | 5.32 |
| 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)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one (CID 69016674) is (5Z)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one is COc1cccc(/C=C2\SC(N3CCC(O)(c4ccc(Cl)c(C(F)(F)F)c4)CC3)=NC2=O)c1.
What is the InChIKey of (5Z)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is NOCVOAYQDHSCPH-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H20ClF3N2O3S/c1-32-16-4-2-3-14(11-16)12-19-20(30)28-21(33-19)29-9-7-22(31,8-10-29)15-5-6-18(24)17(13-15)23(25,26)27/h2-6,11-13,31H,7-10H2,1H3/b19-12-.
What are the key properties of (5Z)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
(5Z)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 496.94 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 69016674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).