About 2-(azetidin-1-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
2-(azetidin-1-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 67248554) has the molecular formula C22H16ClF3N4OS
and a molecular weight of 476.91 g/mol. Its IUPAC name is 2-(azetidin-1-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.
Molecular Properties
| Compound Name | 2-(azetidin-1-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one |
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| PubChem CID | 67248554 |
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| Molecular Formula | C22H16ClF3N4OS |
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| Molecular Weight | 476.91 g/mol |
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| Exact Mass | 476.07 |
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| IUPAC Name | 2-(azetidin-1-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one |
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| SMILES | O=C1N=C(N2CCC2)SC1=Cc1ccc2c(cnn2Cc2ccc(Cl)cc2C(F)(F)F)c1 |
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| InChI | InChI=1S/C22H16ClF3N4OS/c23-16-4-3-14(17(10-16)22(24,25)26)12-30-18-5-2-13(8-15(18)11-27-30)9-19-20(31)28-21(32-19)29-6-1-7-29/h2-5,8-11H,1,6-7,12H2 |
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| InChIKey | ZCIUEQHKQZUNEM-UHFFFAOYSA-N |
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| XLogP | 5.43 |
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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 | 3 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 476.91 |
| LogP ≤ 5 | 5.43 |
| H-Bond Donors ≤ 5 | 0 |
| 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 2-(azetidin-1-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-(azetidin-1-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (CID 67248554) is 2-(azetidin-1-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-(azetidin-1-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-(azetidin-1-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is O=C1N=C(N2CCC2)SC1=Cc1ccc2c(cnn2Cc2ccc(Cl)cc2C(F)(F)F)c1.
What is the InChIKey of 2-(azetidin-1-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?
The InChIKey is ZCIUEQHKQZUNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4OS/c23-16-4-3-14(17(10-16)22(24,25)26)12-30-18-5-2-13(8-15(18)11-27-30)9-19-20(31)28-21(32-19)29-6-1-7-29/h2-5,8-11H,1,6-7,12H2.
What are the key properties of 2-(azetidin-1-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?
2-(azetidin-1-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 476.91 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-1-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 67248554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).