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

C29H25F3N6O3S — CID 123290870

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

1-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea (PubChem CID 123290870) has the molecular formula C29H25F3N6O3S and a molecular weight of 594.62 g/mol. Its IUPAC name is 1-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea
• PubChem CID: 123290870
• Molecular Formula: C29H25F3N6O3S
• Molecular Weight: 594.62 g/mol
• Exact Mass: 594.17
• IUPAC Name: 1-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea
• SMILES: Cc1cc(C)c(N2C(=O)CSC2=NC(=O)NCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1
• InChI: InChI=1S/C29H25F3N6O3S/c1-17-12-18(2)25(19(3)13-17)38-24(39)15-42-28(38)35-27(40)33-14-20-4-6-21(7-5-20)26-34-16-37(36-26)22-8-10-23(11-9-22)41-29(30,31)32/h4-13,16H,14-15H2,1-3H3,(H,33,40)
• InChIKey: UAVUCMUEPZALMF-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.62
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'rhod_sat_C(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea (CID 123290870) is 1-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea.

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

The canonical SMILES for 1-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea is Cc1cc(C)c(N2C(=O)CSC2=NC(=O)NCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1.

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

The InChIKey is UAVUCMUEPZALMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O3S/c1-17-12-18(2)25(19(3)13-17)38-24(39)15-42-28(38)35-27(40)33-14-20-4-6-21(7-5-20)26-34-16-37(36-26)22-8-10-23(11-9-22)41-29(30,31)32/h4-13,16H,14-15H2,1-3H3,(H,33,40).

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

1-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea has a molecular weight of 594.62 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-[4-oxo-3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea is sourced from PubChem (CID 123290870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).