About (5E)-2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazol-4-one
(5E)-2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 87656808) has the molecular formula C20H16ClF3N4O2S
and a molecular weight of 468.89 g/mol. Its IUPAC name is (5E)-2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazol-4-one.
Molecular Properties
| Compound Name | (5E)-2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazol-4-one |
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| PubChem CID | 87656808 |
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| Molecular Formula | C20H16ClF3N4O2S |
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| Molecular Weight | 468.89 g/mol |
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| Exact Mass | 468.06 |
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| IUPAC Name | (5E)-2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazol-4-one |
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| SMILES | O=C1N=C(N2CCN(c3cccc(Cl)n3)CC2)S/C1=C/c1ccc(OC(F)(F)F)cc1 |
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| InChI | InChI=1S/C20H16ClF3N4O2S/c21-16-2-1-3-17(25-16)27-8-10-28(11-9-27)19-26-18(29)15(31-19)12-13-4-6-14(7-5-13)30-20(22,23)24/h1-7,12H,8-11H2/b15-12+ |
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| InChIKey | HUXOIWBECISUBN-NTCAYCPXSA-N |
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| XLogP | 4.43 |
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| TPSA | 58.03 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 | 31 |
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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 | 468.89 |
| LogP ≤ 5 | 4.43 |
| 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': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5E)-2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5E)-2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazol-4-one (CID 87656808) is (5E)-2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazol-4-one is O=C1N=C(N2CCN(c3cccc(Cl)n3)CC2)S/C1=C/c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (5E)-2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazol-4-one?
The InChIKey is HUXOIWBECISUBN-NTCAYCPXSA-N. The full InChI is InChI=1S/C20H16ClF3N4O2S/c21-16-2-1-3-17(25-16)27-8-10-28(11-9-27)19-26-18(29)15(31-19)12-13-4-6-14(7-5-13)30-20(22,23)24/h1-7,12H,8-11H2/b15-12+.
What are the key properties of (5E)-2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazol-4-one?
(5E)-2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 468.89 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 87656808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).