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

C31H27F3N6O3S — CID 123540566

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

1-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-ylidene]urea (PubChem CID 123540566) has the molecular formula C31H27F3N6O3S and a molecular weight of 620.66 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-ylidene]urea.

Molecular Properties

• Compound Name: 1-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-ylidene]urea
• PubChem CID: 123540566
• Molecular Formula: C31H27F3N6O3S
• Molecular Weight: 620.66 g/mol
• Exact Mass: 620.18
• IUPAC Name: 1-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-ylidene]urea
• SMILES: CC(=NC(=O)N=C1SCC(=O)N1c1c(C)cccc1C)C(C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C31H27F3N6O3S/c1-18-6-5-7-19(2)27(18)40-26(41)16-44-30(40)37-29(42)36-21(4)20(3)22-8-10-23(11-9-22)28-35-17-39(38-28)24-12-14-25(15-13-24)43-31(32,33)34/h5-15,17,20H,16H2,1-4H3
• InChIKey: FVCONQZFGFGLAY-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 102.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.66
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
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-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-ylidene]urea?

The IUPAC name of 1-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-ylidene]urea (CID 123540566) is 1-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-ylidene]urea.

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

The canonical SMILES for 1-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-ylidene]urea is CC(=NC(=O)N=C1SCC(=O)N1c1c(C)cccc1C)C(C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

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

The InChIKey is FVCONQZFGFGLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N6O3S/c1-18-6-5-7-19(2)27(18)40-26(41)16-44-30(40)37-29(42)36-21(4)20(3)22-8-10-23(11-9-22)28-35-17-39(38-28)24-12-14-25(15-13-24)43-31(32,33)34/h5-15,17,20H,16H2,1-4H3.

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

1-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-ylidene]urea has a molecular weight of 620.66 g/mol, XLogP of 7.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-ylidene]urea is sourced from PubChem (CID 123540566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).