1-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea

C32H33F3N6O2S — CID 158217908

About 1-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea

1-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea (PubChem CID 158217908) has the molecular formula C32H33F3N6O2S and a molecular weight of 622.72 g/mol. Its IUPAC name is 1-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea
• PubChem CID: 158217908
• Molecular Formula: C32H33F3N6O2S
• Molecular Weight: 622.72 g/mol
• Exact Mass: 622.23
• IUPAC Name: 1-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea
• SMILES: Cc1cc(C)c(N2C(=NC(=O)NC(C)(C)c3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)SCC2C)c(C)c1
• InChI: InChI=1S/C32H33F3N6O2S/c1-19-15-20(2)27(21(3)16-19)41-22(4)17-44-30(41)37-29(42)38-31(5,6)24-9-7-23(8-10-24)28-36-18-40(39-28)25-11-13-26(14-12-25)43-32(33,34)35/h7-16,18,22H,17H2,1-6H3,(H,38,42)
• InChIKey: GCWRHMDRQZSYJD-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.72
LogP ≤ 5	7.70
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-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea?

The IUPAC name of 1-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea (CID 158217908) is 1-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea.

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

The canonical SMILES for 1-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea is Cc1cc(C)c(N2C(=NC(=O)NC(C)(C)c3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)SCC2C)c(C)c1.

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

The InChIKey is GCWRHMDRQZSYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O2S/c1-19-15-20(2)27(21(3)16-19)41-22(4)17-44-30(41)37-29(42)38-31(5,6)24-9-7-23(8-10-24)28-36-18-40(39-28)25-11-13-26(14-12-25)43-32(33,34)35/h7-16,18,22H,17H2,1-6H3,(H,38,42).

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

1-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea has a molecular weight of 622.72 g/mol, XLogP of 7.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]urea is sourced from PubChem (CID 158217908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).