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

C29H26F3N3O4S — CID 158579279

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

1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]urea (PubChem CID 158579279) has the molecular formula C29H26F3N3O4S and a molecular weight of 569.61 g/mol. Its IUPAC name is 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]urea
• PubChem CID: 158579279
• Molecular Formula: C29H26F3N3O4S
• Molecular Weight: 569.61 g/mol
• Exact Mass: 569.16
• IUPAC Name: 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]urea
• SMILES: Cc1ccc(C(C)C)c(N2C(=O)CSC2=NC(=O)Nc2ccc(CC(=O)c3ccc(OC(F)(F)F)cc3)cc2)c1
• InChI: InChI=1S/C29H26F3N3O4S/c1-17(2)23-13-4-18(3)14-24(23)35-26(37)16-40-28(35)34-27(38)33-21-9-5-19(6-10-21)15-25(36)20-7-11-22(12-8-20)39-29(30,31)32/h4-14,17H,15-16H2,1-3H3,(H,33,38)
• InChIKey: HTAWTWQANOYRPN-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.61
LogP ≤ 5	7.11
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-[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]urea?

The IUPAC name of 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]urea (CID 158579279) is 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]urea.

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

The canonical SMILES for 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]urea is Cc1ccc(C(C)C)c(N2C(=O)CSC2=NC(=O)Nc2ccc(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-[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]urea?

The InChIKey is HTAWTWQANOYRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O4S/c1-17(2)23-13-4-18(3)14-24(23)35-26(37)16-40-28(35)34-27(38)33-21-9-5-19(6-10-21)15-25(36)20-7-11-22(12-8-20)39-29(30,31)32/h4-14,17H,15-16H2,1-3H3,(H,33,38).

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

1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]urea has a molecular weight of 569.61 g/mol, XLogP of 7.11, 7 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-[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]urea is sourced from PubChem (CID 158579279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).