3-(2,6-dimethylphenyl)-4-(1,3-thiazol-2-yl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-imine

C30H22F3N7OS2 — CID 77457983

About 3-(2,6-dimethylphenyl)-4-(1,3-thiazol-2-yl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-imine

3-(2,6-dimethylphenyl)-4-(1,3-thiazol-2-yl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-imine (PubChem CID 77457983) has the molecular formula C30H22F3N7OS2 and a molecular weight of 617.68 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-4-(1,3-thiazol-2-yl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 3-(2,6-dimethylphenyl)-4-(1,3-thiazol-2-yl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-imine
• PubChem CID: 77457983
• Molecular Formula: C30H22F3N7OS2
• Molecular Weight: 617.68 g/mol
• Exact Mass: 617.13
• IUPAC Name: 3-(2,6-dimethylphenyl)-4-(1,3-thiazol-2-yl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-imine
• SMILES: Cc1cccc(C)c1-n1c(-c2nccs2)csc1=NN=Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C30H22F3N7OS2/c1-19-4-3-5-20(2)26(19)40-25(28-34-14-15-42-28)17-43-29(40)37-36-16-21-6-8-22(9-7-21)27-35-18-39(38-27)23-10-12-24(13-11-23)41-30(31,32)33/h3-18H,1-2H3
• InChIKey: HZGLTRTVHXDURO-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 82.48 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.68
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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)-4-(1,3-thiazol-2-yl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-imine?

The IUPAC name of 3-(2,6-dimethylphenyl)-4-(1,3-thiazol-2-yl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-imine (CID 77457983) is 3-(2,6-dimethylphenyl)-4-(1,3-thiazol-2-yl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-imine.

What is the SMILES notation for 3-(2,6-dimethylphenyl)-4-(1,3-thiazol-2-yl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-imine?

The canonical SMILES for 3-(2,6-dimethylphenyl)-4-(1,3-thiazol-2-yl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-imine is Cc1cccc(C)c1-n1c(-c2nccs2)csc1=NN=Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of 3-(2,6-dimethylphenyl)-4-(1,3-thiazol-2-yl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-imine?

The InChIKey is HZGLTRTVHXDURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3N7OS2/c1-19-4-3-5-20(2)26(19)40-25(28-34-14-15-42-28)17-43-29(40)37-36-16-21-6-8-22(9-7-21)27-35-18-39(38-27)23-10-12-24(13-11-23)41-30(31,32)33/h3-18H,1-2H3.

What are the key properties of 3-(2,6-dimethylphenyl)-4-(1,3-thiazol-2-yl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-imine?

3-(2,6-dimethylphenyl)-4-(1,3-thiazol-2-yl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 617.68 g/mol, XLogP of 7.36, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dimethylphenyl)-4-(1,3-thiazol-2-yl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 77457983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).