N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide

C19H22F4N2OS — CID 66851993

About N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide

N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 66851993) has the molecular formula C19H22F4N2OS and a molecular weight of 402.46 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide
• PubChem CID: 66851993
• Molecular Formula: C19H22F4N2OS
• Molecular Weight: 402.46 g/mol
• Exact Mass: 402.14
• IUPAC Name: N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide
• SMILES: CC(C)Cn1cc(C(C)(C)C)s/c1=N\C(=O)c1cccc(C(F)(F)F)c1F
• InChI: InChI=1S/C19H22F4N2OS/c1-11(2)9-25-10-14(18(3,4)5)27-17(25)24-16(26)12-7-6-8-13(15(12)20)19(21,22)23/h6-8,10-11H,9H2,1-5H3/b24-17-
• InChIKey: QPXQREPJVPKMAL-ULJHMMPZSA-N
• XLogP: 5.40
• TPSA: 34.36 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.46
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide (CID 66851993) is N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide is CC(C)Cn1cc(C(C)(C)C)s/c1=N\C(=O)c1cccc(C(F)(F)F)c1F.

What is the InChIKey of N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide?

The InChIKey is QPXQREPJVPKMAL-ULJHMMPZSA-N. The full InChI is InChI=1S/C19H22F4N2OS/c1-11(2)9-25-10-14(18(3,4)5)27-17(25)24-16(26)12-7-6-8-13(15(12)20)19(21,22)23/h6-8,10-11H,9H2,1-5H3/b24-17-.

What are the key properties of N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide?

N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 402.46 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-2-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 66851993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).