3-(2,6-dimethylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazinan-4-one

C28H23F3N6O2S — CID 77458059

About 3-(2,6-dimethylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazinan-4-one

3-(2,6-dimethylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazinan-4-one (PubChem CID 77458059) has the molecular formula C28H23F3N6O2S and a molecular weight of 564.59 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazinan-4-one.

Molecular Properties

• Compound Name: 3-(2,6-dimethylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazinan-4-one
• PubChem CID: 77458059
• Molecular Formula: C28H23F3N6O2S
• Molecular Weight: 564.59 g/mol
• Exact Mass: 564.16
• IUPAC Name: 3-(2,6-dimethylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazinan-4-one
• SMILES: Cc1cccc(C)c1N1C(=O)CCSC1=NN=Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C28H23F3N6O2S/c1-18-4-3-5-19(2)25(18)37-24(38)14-15-40-27(37)34-33-16-20-6-8-21(9-7-20)26-32-17-36(35-26)22-10-12-23(13-11-22)39-28(29,30)31/h3-13,16-17H,14-15H2,1-2H3
• InChIKey: XNIBMWXGBBQNSY-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 84.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.59
LogP ≤ 5	6.31
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-(2,6-dimethylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazinan-4-one?

The IUPAC name of 3-(2,6-dimethylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazinan-4-one (CID 77458059) is 3-(2,6-dimethylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazinan-4-one.

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

The canonical SMILES for 3-(2,6-dimethylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazinan-4-one is Cc1cccc(C)c1N1C(=O)CCSC1=NN=Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

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

The InChIKey is XNIBMWXGBBQNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O2S/c1-18-4-3-5-19(2)25(18)37-24(38)14-15-40-27(37)34-33-16-20-6-8-21(9-7-20)26-32-17-36(35-26)22-10-12-23(13-11-22)39-28(29,30)31/h3-13,16-17H,14-15H2,1-2H3.

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

3-(2,6-dimethylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazinan-4-one has a molecular weight of 564.59 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dimethylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidenehydrazinylidene]-1,3-thiazinan-4-one is sourced from PubChem (CID 77458059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).