3-(2-chloro-6-methylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C26H18ClF3N6O2S — CID 123513517

About 3-(2-chloro-6-methylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

3-(2-chloro-6-methylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 123513517) has the molecular formula C26H18ClF3N6O2S and a molecular weight of 570.98 g/mol. Its IUPAC name is 3-(2-chloro-6-methylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(2-chloro-6-methylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• PubChem CID: 123513517
• Molecular Formula: C26H18ClF3N6O2S
• Molecular Weight: 570.98 g/mol
• Exact Mass: 570.09
• IUPAC Name: 3-(2-chloro-6-methylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1cccc(Cl)c1N1C(=O)CSC1=NN=Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C26H18ClF3N6O2S/c1-16-3-2-4-21(27)23(16)36-22(37)14-39-25(36)33-32-13-17-5-7-18(8-6-17)24-31-15-35(34-24)19-9-11-20(12-10-19)38-26(28,29)30/h2-13,15H,14H2,1H3
• InChIKey: QBRFJZZZEVJXFP-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 84.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.98
LogP ≤ 5	6.26
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 3-(2-chloro-6-methylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 3-(2-chloro-6-methylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 123513517) is 3-(2-chloro-6-methylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-(2-chloro-6-methylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for 3-(2-chloro-6-methylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is Cc1cccc(Cl)c1N1C(=O)CSC1=NN=Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of 3-(2-chloro-6-methylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The InChIKey is QBRFJZZZEVJXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF3N6O2S/c1-16-3-2-4-21(27)23(16)36-22(37)14-39-25(36)33-32-13-17-5-7-18(8-6-17)24-31-15-35(34-24)19-9-11-20(12-10-19)38-26(28,29)30/h2-13,15H,14H2,1H3.

What are the key properties of 3-(2-chloro-6-methylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

3-(2-chloro-6-methylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 570.98 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-6-methylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 123513517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).