About (5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one
(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one (PubChem CID 58311650) has the molecular formula C24H22F3N5O2S
and a molecular weight of 501.53 g/mol. Its IUPAC name is (5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one.
Molecular Properties
| Compound Name | (5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one |
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| PubChem CID | 58311650 |
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| Molecular Formula | C24H22F3N5O2S |
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| Molecular Weight | 501.53 g/mol |
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| Exact Mass | 501.14 |
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| IUPAC Name | (5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one |
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| SMILES | COc1ccc(Cn2ncc3cc(/C=C4\SC(N5CCNCC5)=NC4=O)ccc32)c(C(F)(F)F)c1 |
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| InChI | InChI=1S/C24H22F3N5O2S/c1-34-18-4-3-16(19(12-18)24(25,26)27)14-32-20-5-2-15(10-17(20)13-29-32)11-21-22(33)30-23(35-21)31-8-6-28-7-9-31/h2-5,10-13,28H,6-9,14H2,1H3/b21-11- |
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| InChIKey | YEFHZAABIBKBSM-NHDPSOOVSA-N |
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| XLogP | 3.99 |
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| TPSA | 71.75 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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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 | 501.53 |
| LogP ≤ 5 | 3.99 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one (CID 58311650) is (5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one is COc1ccc(Cn2ncc3cc(/C=C4\SC(N5CCNCC5)=NC4=O)ccc32)c(C(F)(F)F)c1.
What is the InChIKey of (5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one?
The InChIKey is YEFHZAABIBKBSM-NHDPSOOVSA-N. The full InChI is InChI=1S/C24H22F3N5O2S/c1-34-18-4-3-16(19(12-18)24(25,26)27)14-32-20-5-2-15(10-17(20)13-29-32)11-21-22(33)30-23(35-21)31-8-6-28-7-9-31/h2-5,10-13,28H,6-9,14H2,1H3/b21-11-.
What are the key properties of (5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one?
(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one has a molecular weight of 501.53 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 58311650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).