N-[(2E,4Z)-5-chloro-7-methyl-4-(trifluoromethyl)octa-2,4,6-trien-2-yl]-2-(3-methylbutan-2-yl)-1,3-thiazole-5-carboxamide

C19H24ClF3N2OS — CID 129091383

About N-[(2E,4Z)-5-chloro-7-methyl-4-(trifluoromethyl)octa-2,4,6-trien-2-yl]-2-(3-methylbutan-2-yl)-1,3-thiazole-5-carboxamide

N-[(2E,4Z)-5-chloro-7-methyl-4-(trifluoromethyl)octa-2,4,6-trien-2-yl]-2-(3-methylbutan-2-yl)-1,3-thiazole-5-carboxamide (PubChem CID 129091383) has the molecular formula C19H24ClF3N2OS and a molecular weight of 420.93 g/mol. Its IUPAC name is N-[(2E,4Z)-5-chloro-7-methyl-4-(trifluoromethyl)octa-2,4,6-trien-2-yl]-2-(3-methylbutan-2-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2E,4Z)-5-chloro-7-methyl-4-(trifluoromethyl)octa-2,4,6-trien-2-yl]-2-(3-methylbutan-2-yl)-1,3-thiazole-5-carboxamide
• PubChem CID: 129091383
• Molecular Formula: C19H24ClF3N2OS
• Molecular Weight: 420.93 g/mol
• Exact Mass: 420.12
• IUPAC Name: N-[(2E,4Z)-5-chloro-7-methyl-4-(trifluoromethyl)octa-2,4,6-trien-2-yl]-2-(3-methylbutan-2-yl)-1,3-thiazole-5-carboxamide
• SMILES: CC(C)=C/C(Cl)=C(\C=C(/C)NC(=O)c1cnc(C(C)C(C)C)s1)C(F)(F)F
• InChI: InChI=1S/C19H24ClF3N2OS/c1-10(2)7-15(20)14(19(21,22)23)8-12(5)25-17(26)16-9-24-18(27-16)13(6)11(3)4/h7-9,11,13H,1-6H3,(H,25,26)/b12-8+,15-14-
• InChIKey: PGONZTXXOQMXDC-PVESPXAVSA-N
• XLogP: 6.56
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.93
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z)-5-chloro-7-methyl-4-(trifluoromethyl)octa-2,4,6-trien-2-yl]-2-(3-methylbutan-2-yl)-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[(2E,4Z)-5-chloro-7-methyl-4-(trifluoromethyl)octa-2,4,6-trien-2-yl]-2-(3-methylbutan-2-yl)-1,3-thiazole-5-carboxamide (CID 129091383) is N-[(2E,4Z)-5-chloro-7-methyl-4-(trifluoromethyl)octa-2,4,6-trien-2-yl]-2-(3-methylbutan-2-yl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[(2E,4Z)-5-chloro-7-methyl-4-(trifluoromethyl)octa-2,4,6-trien-2-yl]-2-(3-methylbutan-2-yl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[(2E,4Z)-5-chloro-7-methyl-4-(trifluoromethyl)octa-2,4,6-trien-2-yl]-2-(3-methylbutan-2-yl)-1,3-thiazole-5-carboxamide is CC(C)=C/C(Cl)=C(\C=C(/C)NC(=O)c1cnc(C(C)C(C)C)s1)C(F)(F)F.

What is the InChIKey of N-[(2E,4Z)-5-chloro-7-methyl-4-(trifluoromethyl)octa-2,4,6-trien-2-yl]-2-(3-methylbutan-2-yl)-1,3-thiazole-5-carboxamide?

The InChIKey is PGONZTXXOQMXDC-PVESPXAVSA-N. The full InChI is InChI=1S/C19H24ClF3N2OS/c1-10(2)7-15(20)14(19(21,22)23)8-12(5)25-17(26)16-9-24-18(27-16)13(6)11(3)4/h7-9,11,13H,1-6H3,(H,25,26)/b12-8+,15-14-.

What are the key properties of N-[(2E,4Z)-5-chloro-7-methyl-4-(trifluoromethyl)octa-2,4,6-trien-2-yl]-2-(3-methylbutan-2-yl)-1,3-thiazole-5-carboxamide?

N-[(2E,4Z)-5-chloro-7-methyl-4-(trifluoromethyl)octa-2,4,6-trien-2-yl]-2-(3-methylbutan-2-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 420.93 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2E,4Z)-5-chloro-7-methyl-4-(trifluoromethyl)octa-2,4,6-trien-2-yl]-2-(3-methylbutan-2-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 129091383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).