About (5Z)-5-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
(5Z)-5-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 91899662) has the molecular formula C17H15F6N3OS
and a molecular weight of 423.38 g/mol. Its IUPAC name is (5Z)-5-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.
Molecular Properties
| Compound Name | (5Z)-5-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one |
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| PubChem CID | 91899662 |
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| Molecular Formula | C17H15F6N3OS |
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| Molecular Weight | 423.38 g/mol |
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| Exact Mass | 423.08 |
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| IUPAC Name | (5Z)-5-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one |
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| SMILES | CN1CCN(C2=NC(=O)/C(=C/c3cc(C(F)(F)F)cc(C(F)(F)F)c3)S2)CC1 |
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| InChI | InChI=1S/C17H15F6N3OS/c1-25-2-4-26(5-3-25)15-24-14(27)13(28-15)8-10-6-11(16(18,19)20)9-12(7-10)17(21,22)23/h6-9H,2-5H2,1H3/b13-8- |
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| InChIKey | ISSUOQVUMCWRHB-JYRVWZFOSA-N |
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| XLogP | 3.94 |
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| TPSA | 35.91 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 1 |
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| Heavy Atoms | 28 |
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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 | 423.38 |
| LogP ≤ 5 | 3.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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)-5-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (CID 91899662) is (5Z)-5-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is CN1CCN(C2=NC(=O)/C(=C/c3cc(C(F)(F)F)cc(C(F)(F)F)c3)S2)CC1.
What is the InChIKey of (5Z)-5-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The InChIKey is ISSUOQVUMCWRHB-JYRVWZFOSA-N. The full InChI is InChI=1S/C17H15F6N3OS/c1-25-2-4-26(5-3-25)15-24-14(27)13(28-15)8-10-6-11(16(18,19)20)9-12(7-10)17(21,22)23/h6-9H,2-5H2,1H3/b13-8-.
What are the key properties of (5Z)-5-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
(5Z)-5-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 423.38 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 91899662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).