About N-[2-[5-tert-butyl-4-methyl-2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]ethylidene]-2-formylbenzamide
N-[2-[5-tert-butyl-4-methyl-2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]ethylidene]-2-formylbenzamide (PubChem CID 87745536) has the molecular formula C26H24F3N3O3S
and a molecular weight of 515.56 g/mol. Its IUPAC name is N-[2-[5-tert-butyl-4-methyl-2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]ethylidene]-2-formylbenzamide.
Molecular Properties
| Compound Name | N-[2-[5-tert-butyl-4-methyl-2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]ethylidene]-2-formylbenzamide |
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| PubChem CID | 87745536 |
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| Molecular Formula | C26H24F3N3O3S |
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| Molecular Weight | 515.56 g/mol |
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| Exact Mass | 515.15 |
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| IUPAC Name | N-[2-[5-tert-butyl-4-methyl-2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]ethylidene]-2-formylbenzamide |
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| SMILES | Cc1c(C(C)(C)C)s/c(=N/C(=O)c2cccc(C(F)(F)F)c2)n1C/C=N/C(=O)c1ccccc1C=O |
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| InChI | InChI=1S/C26H24F3N3O3S/c1-16-21(25(2,3)4)36-24(31-22(34)17-9-7-10-19(14-17)26(27,28)29)32(16)13-12-30-23(35)20-11-6-5-8-18(20)15-33/h5-12,14-15H,13H2,1-4H3/b30-12+,31-24+ |
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| InChIKey | QNPOWWVJNBXLMB-VRPFROOPSA-N |
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| XLogP | 5.64 |
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| TPSA | 80.86 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 515.56 |
| LogP ≤ 5 | 5.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[5-tert-butyl-4-methyl-2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]ethylidene]-2-formylbenzamide?
The IUPAC name of N-[2-[5-tert-butyl-4-methyl-2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]ethylidene]-2-formylbenzamide (CID 87745536) is N-[2-[5-tert-butyl-4-methyl-2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]ethylidene]-2-formylbenzamide.
What is the SMILES notation for N-[2-[5-tert-butyl-4-methyl-2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]ethylidene]-2-formylbenzamide?
The canonical SMILES for N-[2-[5-tert-butyl-4-methyl-2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]ethylidene]-2-formylbenzamide is Cc1c(C(C)(C)C)s/c(=N/C(=O)c2cccc(C(F)(F)F)c2)n1C/C=N/C(=O)c1ccccc1C=O.
What is the InChIKey of N-[2-[5-tert-butyl-4-methyl-2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]ethylidene]-2-formylbenzamide?
The InChIKey is QNPOWWVJNBXLMB-VRPFROOPSA-N. The full InChI is InChI=1S/C26H24F3N3O3S/c1-16-21(25(2,3)4)36-24(31-22(34)17-9-7-10-19(14-17)26(27,28)29)32(16)13-12-30-23(35)20-11-6-5-8-18(20)15-33/h5-12,14-15H,13H2,1-4H3/b30-12+,31-24+.
What are the key properties of N-[2-[5-tert-butyl-4-methyl-2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]ethylidene]-2-formylbenzamide?
N-[2-[5-tert-butyl-4-methyl-2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]ethylidene]-2-formylbenzamide has a molecular weight of 515.56 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-tert-butyl-4-methyl-2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]ethylidene]-2-formylbenzamide is sourced from PubChem (CID 87745536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).