1-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea

C28H24F3N7O2S — CID 172939896

About 1-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea

1-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea (PubChem CID 172939896) has the molecular formula C28H24F3N7O2S and a molecular weight of 579.61 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea.

Molecular Properties

• Compound Name: 1-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea
• PubChem CID: 172939896
• Molecular Formula: C28H24F3N7O2S
• Molecular Weight: 579.61 g/mol
• Exact Mass: 579.17
• IUPAC Name: 1-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea
• SMILES: Cc1cccc(C)c1N1CCSC1=NC(=O)N/N=C/c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C28H24F3N7O2S/c1-18-4-3-5-19(2)24(18)37-14-15-41-27(37)34-26(39)35-33-16-20-6-8-21(9-7-20)25-32-17-38(36-25)22-10-12-23(13-11-22)40-28(29,30)31/h3-13,16-17H,14-15H2,1-2H3,(H,35,39)/b33-16+,34-27?
• InChIKey: KXLBKJBLTNNSDA-VJKGHBGCSA-N
• XLogP: 6.10
• TPSA: 97.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.61
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 1-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea?

The IUPAC name of 1-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea (CID 172939896) is 1-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea.

What is the SMILES notation for 1-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea?

The canonical SMILES for 1-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea is Cc1cccc(C)c1N1CCSC1=NC(=O)N/N=C/c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of 1-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea?

The InChIKey is KXLBKJBLTNNSDA-VJKGHBGCSA-N. The full InChI is InChI=1S/C28H24F3N7O2S/c1-18-4-3-5-19(2)24(18)37-14-15-41-27(37)34-26(39)35-33-16-20-6-8-21(9-7-20)25-32-17-38(36-25)22-10-12-23(13-11-22)40-28(29,30)31/h3-13,16-17H,14-15H2,1-2H3,(H,35,39)/b33-16+,34-27?.

What are the key properties of 1-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea?

1-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea has a molecular weight of 579.61 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]urea is sourced from PubChem (CID 172939896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).