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

C28H26F3N5O3S2 — CID 171926225

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

1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]phenyl]urea (PubChem CID 171926225) has the molecular formula C28H26F3N5O3S2 and a molecular weight of 601.68 g/mol. Its IUPAC name is 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]phenyl]urea
• PubChem CID: 171926225
• Molecular Formula: C28H26F3N5O3S2
• Molecular Weight: 601.68 g/mol
• Exact Mass: 601.14
• IUPAC Name: 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]phenyl]urea
• SMILES: Cc1ccc(C(C)C)c(N2C(=O)CSC2=NC(=O)Nc2ccc(NC(=S)Nc3ccc(OC(F)(F)F)cc3)cc2)c1
• InChI: InChI=1S/C28H26F3N5O3S2/c1-16(2)22-13-4-17(3)14-23(22)36-24(37)15-41-27(36)35-25(38)32-18-5-7-19(8-6-18)33-26(40)34-20-9-11-21(12-10-20)39-28(29,30)31/h4-14,16H,15H2,1-3H3,(H,32,38)(H2,33,34,40)
• InChIKey: XTNDXVLPVDWPOR-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 95.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.68
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'Thiocarbonyl_group', '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-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]phenyl]urea?

The IUPAC name of 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]phenyl]urea (CID 171926225) is 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]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-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]phenyl]urea?

The canonical SMILES for 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]phenyl]urea is Cc1ccc(C(C)C)c(N2C(=O)CSC2=NC(=O)Nc2ccc(NC(=S)Nc3ccc(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-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]phenyl]urea?

The InChIKey is XTNDXVLPVDWPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O3S2/c1-16(2)22-13-4-17(3)14-23(22)36-24(37)15-41-27(36)35-25(38)32-18-5-7-19(8-6-18)33-26(40)34-20-9-11-21(12-10-20)39-28(29,30)31/h4-14,16H,15H2,1-3H3,(H,32,38)(H2,33,34,40).

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

1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]phenyl]urea has a molecular weight of 601.68 g/mol, XLogP of 7.49, 6 rotatable bonds, 3 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-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]phenyl]urea is sourced from PubChem (CID 171926225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).