4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol

C30H29F3N6O2S — CID 123330158

About 4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol

4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol (PubChem CID 123330158) has the molecular formula C30H29F3N6O2S and a molecular weight of 594.66 g/mol. Its IUPAC name is 4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol.

Molecular Properties

• Compound Name: 4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol
• PubChem CID: 123330158
• Molecular Formula: C30H29F3N6O2S
• Molecular Weight: 594.66 g/mol
• Exact Mass: 594.20
• IUPAC Name: 4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol
• SMILES: Cc1ccc(C(C)C)c(N2C(=NN=Cc3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)SCC2(C)O)c1
• InChI: InChI=1S/C30H29F3N6O2S/c1-19(2)25-14-5-20(3)15-26(25)39-28(42-17-29(39,4)40)36-35-16-21-6-8-22(9-7-21)27-34-18-38(37-27)23-10-12-24(13-11-23)41-30(31,32)33/h5-16,18-19,40H,17H2,1-4H3
• InChIKey: FLHDIUJKFXMNIG-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 88.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.66
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
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 4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol?

The IUPAC name of 4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol (CID 123330158) is 4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol.

What is the SMILES notation for 4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol?

The canonical SMILES for 4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol is Cc1ccc(C(C)C)c(N2C(=NN=Cc3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)SCC2(C)O)c1.

What is the InChIKey of 4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol?

The InChIKey is FLHDIUJKFXMNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O2S/c1-19(2)25-14-5-20(3)15-26(25)39-28(42-17-29(39,4)40)36-35-16-21-6-8-22(9-7-21)27-34-18-38(37-27)23-10-12-24(13-11-23)41-30(31,32)33/h5-16,18-19,40H,17H2,1-4H3.

What are the key properties of 4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol?

4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol has a molecular weight of 594.66 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-ol is sourced from PubChem (CID 123330158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).