(2Z)-3-(2,6-dimethylphenyl)-2-[methyl-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]hydrazinylidene]-1,3-thiazolidin-4-one

C28H25F3N6O2S — CID 172935225

About (2Z)-3-(2,6-dimethylphenyl)-2-[methyl-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]hydrazinylidene]-1,3-thiazolidin-4-one

(2Z)-3-(2,6-dimethylphenyl)-2-[methyl-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]hydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 172935225) has the molecular formula C28H25F3N6O2S and a molecular weight of 566.61 g/mol. Its IUPAC name is (2Z)-3-(2,6-dimethylphenyl)-2-[methyl-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]hydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z)-3-(2,6-dimethylphenyl)-2-[methyl-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]hydrazinylidene]-1,3-thiazolidin-4-one
• PubChem CID: 172935225
• Molecular Formula: C28H25F3N6O2S
• Molecular Weight: 566.61 g/mol
• Exact Mass: 566.17
• IUPAC Name: (2Z)-3-(2,6-dimethylphenyl)-2-[methyl-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]hydrazinylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1cccc(C)c1N1C(=O)CS/C1=N\N(C)Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C28H25F3N6O2S/c1-18-5-4-6-19(2)25(18)37-24(38)16-40-27(37)34-35(3)15-20-7-9-21(10-8-20)26-32-17-36(33-26)22-11-13-23(14-12-22)39-28(29,30)31/h4-14,17H,15-16H2,1-3H3/b34-27-
• InChIKey: UYOOYYCVRMUWGX-YLHCSOALSA-N
• XLogP: 5.93
• TPSA: 75.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.61
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-(2,6-dimethylphenyl)-2-[methyl-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]hydrazinylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2Z)-3-(2,6-dimethylphenyl)-2-[methyl-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]hydrazinylidene]-1,3-thiazolidin-4-one (CID 172935225) is (2Z)-3-(2,6-dimethylphenyl)-2-[methyl-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]hydrazinylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (2Z)-3-(2,6-dimethylphenyl)-2-[methyl-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]hydrazinylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (2Z)-3-(2,6-dimethylphenyl)-2-[methyl-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]hydrazinylidene]-1,3-thiazolidin-4-one is Cc1cccc(C)c1N1C(=O)CS/C1=N\N(C)Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of (2Z)-3-(2,6-dimethylphenyl)-2-[methyl-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]hydrazinylidene]-1,3-thiazolidin-4-one?

The InChIKey is UYOOYYCVRMUWGX-YLHCSOALSA-N. The full InChI is InChI=1S/C28H25F3N6O2S/c1-18-5-4-6-19(2)25(18)37-24(38)16-40-27(37)34-35(3)15-20-7-9-21(10-8-20)26-32-17-36(33-26)22-11-13-23(14-12-22)39-28(29,30)31/h4-14,17H,15-16H2,1-3H3/b34-27-.

What are the key properties of (2Z)-3-(2,6-dimethylphenyl)-2-[methyl-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]hydrazinylidene]-1,3-thiazolidin-4-one?

(2Z)-3-(2,6-dimethylphenyl)-2-[methyl-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]hydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 566.61 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-(2,6-dimethylphenyl)-2-[methyl-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]hydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 172935225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).