About methyl 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate
methyl 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate (PubChem CID 59804206) has the molecular formula C26H22F3N3O5S
and a molecular weight of 545.54 g/mol. Its IUPAC name is methyl 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate.
Molecular Properties
| Compound Name | methyl 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate |
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| PubChem CID | 59804206 |
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| Molecular Formula | C26H22F3N3O5S |
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| Molecular Weight | 545.54 g/mol |
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| Exact Mass | 545.12 |
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| IUPAC Name | methyl 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate |
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| SMILES | COC(=O)C1CCN(C2=NC(=O)/C(=C/c3ccc(Oc4ccc(C#N)cc4C(F)(F)F)c(OC)c3)S2)CC1 |
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| InChI | InChI=1S/C26H22F3N3O5S/c1-35-21-12-15(3-6-20(21)37-19-5-4-16(14-30)11-18(19)26(27,28)29)13-22-23(33)31-25(38-22)32-9-7-17(8-10-32)24(34)36-2/h3-6,11-13,17H,7-10H2,1-2H3/b22-13- |
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| InChIKey | FUKCWBLTTXRNAC-XKZIYDEJSA-N |
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| XLogP | 5.23 |
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| TPSA | 101.22 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 545.54 |
| LogP ≤ 5 | 5.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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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Analyze methyl 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate (CID 59804206) is methyl 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate is COC(=O)C1CCN(C2=NC(=O)/C(=C/c3ccc(Oc4ccc(C#N)cc4C(F)(F)F)c(OC)c3)S2)CC1.
What is the InChIKey of methyl 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate?
The InChIKey is FUKCWBLTTXRNAC-XKZIYDEJSA-N. The full InChI is InChI=1S/C26H22F3N3O5S/c1-35-21-12-15(3-6-20(21)37-19-5-4-16(14-30)11-18(19)26(27,28)29)13-22-23(33)31-25(38-22)32-9-7-17(8-10-32)24(34)36-2/h3-6,11-13,17H,7-10H2,1-2H3/b22-13-.
What are the key properties of methyl 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate?
methyl 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate has a molecular weight of 545.54 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 59804206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).