About (5Z)-3-cyclohexyl-2-phenylimino-5-[[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one
(5Z)-3-cyclohexyl-2-phenylimino-5-[[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 122196312) has the molecular formula C26H23F3N4OS
and a molecular weight of 496.56 g/mol. Its IUPAC name is (5Z)-3-cyclohexyl-2-phenylimino-5-[[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | (5Z)-3-cyclohexyl-2-phenylimino-5-[[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one |
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| PubChem CID | 122196312 |
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| Molecular Formula | C26H23F3N4OS |
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| Molecular Weight | 496.56 g/mol |
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| Exact Mass | 496.15 |
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| IUPAC Name | (5Z)-3-cyclohexyl-2-phenylimino-5-[[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one |
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| SMILES | O=C1/C(=C/c2cnn(-c3ccccc3C(F)(F)F)c2)S/C(=N\c2ccccc2)N1C1CCCCC1 |
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| InChI | InChI=1S/C26H23F3N4OS/c27-26(28,29)21-13-7-8-14-22(21)32-17-18(16-30-32)15-23-24(34)33(20-11-5-2-6-12-20)25(35-23)31-19-9-3-1-4-10-19/h1,3-4,7-10,13-17,20H,2,5-6,11-12H2/b23-15-,31-25- |
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| InChIKey | UODNRHJXAPKYSG-NGICKZOGSA-N |
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| XLogP | 6.83 |
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| TPSA | 50.49 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 496.56 |
| LogP ≤ 5 | 6.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', '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)-3-cyclohexyl-2-phenylimino-5-[[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-cyclohexyl-2-phenylimino-5-[[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one (CID 122196312) is (5Z)-3-cyclohexyl-2-phenylimino-5-[[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-cyclohexyl-2-phenylimino-5-[[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-cyclohexyl-2-phenylimino-5-[[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one is O=C1/C(=C/c2cnn(-c3ccccc3C(F)(F)F)c2)S/C(=N\c2ccccc2)N1C1CCCCC1.
What is the InChIKey of (5Z)-3-cyclohexyl-2-phenylimino-5-[[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is UODNRHJXAPKYSG-NGICKZOGSA-N. The full InChI is InChI=1S/C26H23F3N4OS/c27-26(28,29)21-13-7-8-14-22(21)32-17-18(16-30-32)15-23-24(34)33(20-11-5-2-6-12-20)25(35-23)31-19-9-3-1-4-10-19/h1,3-4,7-10,13-17,20H,2,5-6,11-12H2/b23-15-,31-25-.
What are the key properties of (5Z)-3-cyclohexyl-2-phenylimino-5-[[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one?
(5Z)-3-cyclohexyl-2-phenylimino-5-[[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 496.56 g/mol, XLogP of 6.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-cyclohexyl-2-phenylimino-5-[[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 122196312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).