About 2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-N'-hydroxyethanimidamide
2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-N'-hydroxyethanimidamide (PubChem CID 89229322) has the molecular formula C24H26F3N3O2S
and a molecular weight of 477.55 g/mol. Its IUPAC name is 2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-N'-hydroxyethanimidamide.
Molecular Properties
| Compound Name | 2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-N'-hydroxyethanimidamide |
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| PubChem CID | 89229322 |
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| Molecular Formula | C24H26F3N3O2S |
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| Molecular Weight | 477.55 g/mol |
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| Exact Mass | 477.17 |
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| IUPAC Name | 2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-N'-hydroxyethanimidamide |
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| SMILES | CCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(C/C(N)=N/O)c(C)c1 |
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| InChI | InChI=1S/C24H26F3N3O2S/c1-3-4-5-20-21(14-32-19-11-8-17(15(2)12-19)13-22(28)30-31)33-23(29-20)16-6-9-18(10-7-16)24(25,26)27/h6-12,31H,3-5,13-14H2,1-2H3,(H2,28,30) |
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| InChIKey | ZWYUQVQGWTXNDX-UHFFFAOYSA-N |
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| XLogP | 6.35 |
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| TPSA | 80.73 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 477.55 |
| LogP ≤ 5 | 6.35 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-N'-hydroxyethanimidamide (CID 89229322) is 2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-N'-hydroxyethanimidamide is CCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(C/C(N)=N/O)c(C)c1.
What is the InChIKey of 2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-N'-hydroxyethanimidamide?
The InChIKey is ZWYUQVQGWTXNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O2S/c1-3-4-5-20-21(14-32-19-11-8-17(15(2)12-19)13-22(28)30-31)33-23(29-20)16-6-9-18(10-7-16)24(25,26)27/h6-12,31H,3-5,13-14H2,1-2H3,(H2,28,30).
What are the key properties of 2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-N'-hydroxyethanimidamide?
2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-N'-hydroxyethanimidamide has a molecular weight of 477.55 g/mol, XLogP of 6.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-N'-hydroxyethanimidamide is sourced from PubChem (CID 89229322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).