N-[2-[5-tert-butyl-4-methyl-2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]ethylidene]-2-formylbenzamide

C26H24F3N3O3S — CID 87745536

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
• PubChem CID: 87745536
• Molecular Formula: C26H24F3N3O3S
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.15
• IUPAC Name: N-[2-[5-tert-butyl-4-methyl-2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]ethylidene]-2-formylbenzamide
• SMILES: Cc1c(C(C)(C)C)s/c(=N/C(=O)c2cccc(C(F)(F)F)c2)n1C/C=N/C(=O)c1ccccc1C=O
• 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+
• InChIKey: QNPOWWVJNBXLMB-VRPFROOPSA-N
• XLogP: 5.64
• TPSA: 80.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
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'}

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).