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

C30H27F3N6O2S — CID 154046462

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

1-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea (PubChem CID 154046462) has the molecular formula C30H27F3N6O2S and a molecular weight of 592.65 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea.

Molecular Properties

• Compound Name: 1-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea
• PubChem CID: 154046462
• Molecular Formula: C30H27F3N6O2S
• Molecular Weight: 592.65 g/mol
• Exact Mass: 592.19
• IUPAC Name: 1-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea
• SMILES: Cc1cccc(C)c1N1CCSC1=NC(=O)NC1(c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)CC1
• InChI: InChI=1S/C30H27F3N6O2S/c1-19-4-3-5-20(2)25(19)38-16-17-42-28(38)35-27(40)36-29(14-15-29)22-8-6-21(7-9-22)26-34-18-39(37-26)23-10-12-24(13-11-23)41-30(31,32)33/h3-13,18H,14-17H2,1-2H3,(H,36,40)
• InChIKey: HPQUCOBFRIURAR-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.65
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea (CID 154046462) is 1-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea.

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

The canonical SMILES for 1-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea is Cc1cccc(C)c1N1CCSC1=NC(=O)NC1(c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)CC1.

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

The InChIKey is HPQUCOBFRIURAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N6O2S/c1-19-4-3-5-20(2)25(19)38-16-17-42-28(38)35-27(40)36-29(14-15-29)22-8-6-21(7-9-22)26-34-18-39(37-26)23-10-12-24(13-11-23)41-30(31,32)33/h3-13,18H,14-17H2,1-2H3,(H,36,40).

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

1-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea has a molecular weight of 592.65 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea is sourced from PubChem (CID 154046462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).