1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]ethyl]urea

C31H30F3N3O4S — CID 162066363

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

1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]ethyl]urea (PubChem CID 162066363) has the molecular formula C31H30F3N3O4S and a molecular weight of 597.66 g/mol. Its IUPAC name is 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]ethyl]urea.

Molecular Properties

• Compound Name: 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]ethyl]urea
• PubChem CID: 162066363
• Molecular Formula: C31H30F3N3O4S
• Molecular Weight: 597.66 g/mol
• Exact Mass: 597.19
• IUPAC Name: 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]ethyl]urea
• SMILES: Cc1ccc(C(C)C)c(N2C(=O)CSC2=NC(=O)NCCc2ccc(CC(=O)c3ccc(OC(F)(F)F)cc3)cc2)c1
• InChI: InChI=1S/C31H30F3N3O4S/c1-19(2)25-13-4-20(3)16-26(25)37-28(39)18-42-30(37)36-29(40)35-15-14-21-5-7-22(8-6-21)17-27(38)23-9-11-24(12-10-23)41-31(32,33)34/h4-13,16,19H,14-15,17-18H2,1-3H3,(H,35,40)
• InChIKey: ZAMVIXUUTAKBBB-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.66
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]ethyl]urea?

The IUPAC name of 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]ethyl]urea (CID 162066363) is 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]ethyl]urea.

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

The canonical SMILES for 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]ethyl]urea is Cc1ccc(C(C)C)c(N2C(=O)CSC2=NC(=O)NCCc2ccc(CC(=O)c3ccc(OC(F)(F)F)cc3)cc2)c1.

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

The InChIKey is ZAMVIXUUTAKBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N3O4S/c1-19(2)25-13-4-20(3)16-26(25)37-28(39)18-42-30(37)36-29(40)35-15-14-21-5-7-22(8-6-21)17-27(38)23-9-11-24(12-10-23)41-31(32,33)34/h4-13,16,19H,14-15,17-18H2,1-3H3,(H,35,40).

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

1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]ethyl]urea has a molecular weight of 597.66 g/mol, XLogP of 6.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]ethyl]urea is sourced from PubChem (CID 162066363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).