4,4-dimethyl-N-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide

C35H36F3N5O3S — CID 147619670

About 4,4-dimethyl-N-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide

4,4-dimethyl-N-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide (PubChem CID 147619670) has the molecular formula C35H36F3N5O3S and a molecular weight of 663.77 g/mol. Its IUPAC name is 4,4-dimethyl-N-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide.

Molecular Properties

• Compound Name: 4,4-dimethyl-N-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide
• PubChem CID: 147619670
• Molecular Formula: C35H36F3N5O3S
• Molecular Weight: 663.77 g/mol
• Exact Mass: 663.25
• IUPAC Name: 4,4-dimethyl-N-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide
• SMILES: CCCc1ccc(C)cc1N1C(=O)CS/C1=N\C(=O)CCC(C)(C)Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C35H36F3N5O3S/c1-5-6-25-10-7-23(2)19-29(25)43-31(45)21-47-33(43)40-30(44)17-18-34(3,4)20-24-8-11-26(12-9-24)32-39-22-42(41-32)27-13-15-28(16-14-27)46-35(36,37)38/h7-16,19,22H,5-6,17-18,20-21H2,1-4H3/b40-33-
• InChIKey: GDPWRMUFWXHBKY-WORPLNTISA-N
• XLogP: 8.11
• TPSA: 89.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.77
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'rhod_sat_C(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide?

The IUPAC name of 4,4-dimethyl-N-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide (CID 147619670) is 4,4-dimethyl-N-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide.

What is the SMILES notation for 4,4-dimethyl-N-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide?

The canonical SMILES for 4,4-dimethyl-N-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide is CCCc1ccc(C)cc1N1C(=O)CS/C1=N\C(=O)CCC(C)(C)Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of 4,4-dimethyl-N-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide?

The InChIKey is GDPWRMUFWXHBKY-WORPLNTISA-N. The full InChI is InChI=1S/C35H36F3N5O3S/c1-5-6-25-10-7-23(2)19-29(25)43-31(45)21-47-33(43)40-30(44)17-18-34(3,4)20-24-8-11-26(12-9-24)32-39-22-42(41-32)27-13-15-28(16-14-27)46-35(36,37)38/h7-16,19,22H,5-6,17-18,20-21H2,1-4H3/b40-33-.

What are the key properties of 4,4-dimethyl-N-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide?

4,4-dimethyl-N-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide has a molecular weight of 663.77 g/mol, XLogP of 8.11, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-dimethyl-N-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide is sourced from PubChem (CID 147619670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).