1-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea

C31H29F3N6O3S — CID 123718531

About 1-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea

1-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea (PubChem CID 123718531) has the molecular formula C31H29F3N6O3S and a molecular weight of 622.67 g/mol. Its IUPAC name is 1-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea.

Molecular Properties

• Compound Name: 1-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea
• PubChem CID: 123718531
• Molecular Formula: C31H29F3N6O3S
• Molecular Weight: 622.67 g/mol
• Exact Mass: 622.20
• IUPAC Name: 1-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea
• SMILES: CCCc1ccc(C)cc1N1C(=O)CSC1=NC(=O)NCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C31H29F3N6O3S/c1-3-4-22-8-5-20(2)17-26(22)40-27(41)18-44-30(40)37-29(42)35-16-15-21-6-9-23(10-7-21)28-36-19-39(38-28)24-11-13-25(14-12-24)43-31(32,33)34/h5-14,17,19H,3-4,15-16,18H2,1-2H3,(H,35,42)
• InChIKey: RTYLOKNPHLCYOJ-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.67
LogP ≤ 5	6.48
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-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea?

The IUPAC name of 1-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea (CID 123718531) is 1-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea.

What is the SMILES notation for 1-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea?

The canonical SMILES for 1-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea is CCCc1ccc(C)cc1N1C(=O)CSC1=NC(=O)NCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of 1-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea?

The InChIKey is RTYLOKNPHLCYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6O3S/c1-3-4-22-8-5-20(2)17-26(22)40-27(41)18-44-30(40)37-29(42)35-16-15-21-6-9-23(10-7-21)28-36-19-39(38-28)24-11-13-25(14-12-24)43-31(32,33)34/h5-14,17,19H,3-4,15-16,18H2,1-2H3,(H,35,42).

What are the key properties of 1-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea?

1-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea has a molecular weight of 622.67 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea is sourced from PubChem (CID 123718531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).