N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanethioamide

C33H32F3N5OS2 — CID 158721650

About N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanethioamide

N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanethioamide (PubChem CID 158721650) has the molecular formula C33H32F3N5OS2 and a molecular weight of 635.78 g/mol. Its IUPAC name is N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanethioamide.

Molecular Properties

• Compound Name: N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanethioamide
• PubChem CID: 158721650
• Molecular Formula: C33H32F3N5OS2
• Molecular Weight: 635.78 g/mol
• Exact Mass: 635.20
• IUPAC Name: N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanethioamide
• SMILES: Cc1ccc(C(C)C)c(N2C(=O)CS/C2=N\C(=S)CCCCc2ccc(-c3ncn(-c4ccc(C(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C33H32F3N5OS2/c1-21(2)27-17-8-22(3)18-28(27)41-30(42)19-44-32(41)38-29(43)7-5-4-6-23-9-11-24(12-10-23)31-37-20-40(39-31)26-15-13-25(14-16-26)33(34,35)36/h8-18,20-21H,4-7,19H2,1-3H3/b38-32-
• InChIKey: IJZKSDFKBAAPCI-IFZQRFIDSA-N
• XLogP: 8.56
• TPSA: 63.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.78
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanethioamide?

The IUPAC name of N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanethioamide (CID 158721650) is N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanethioamide.

What is the SMILES notation for N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanethioamide?

The canonical SMILES for N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanethioamide is Cc1ccc(C(C)C)c(N2C(=O)CS/C2=N\C(=S)CCCCc2ccc(-c3ncn(-c4ccc(C(F)(F)F)cc4)n3)cc2)c1.

What is the InChIKey of N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanethioamide?

The InChIKey is IJZKSDFKBAAPCI-IFZQRFIDSA-N. The full InChI is InChI=1S/C33H32F3N5OS2/c1-21(2)27-17-8-22(3)18-28(27)41-30(42)19-44-32(41)38-29(43)7-5-4-6-23-9-11-24(12-10-23)31-37-20-40(39-31)26-15-13-25(14-16-26)33(34,35)36/h8-18,20-21H,4-7,19H2,1-3H3/b38-32-.

What are the key properties of N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanethioamide?

N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanethioamide has a molecular weight of 635.78 g/mol, XLogP of 8.56, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanethioamide is sourced from PubChem (CID 158721650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).