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

C28H26F3N5O4S — CID 154675736

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

(1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]urea (PubChem CID 154675736) has the molecular formula C28H26F3N5O4S and a molecular weight of 585.61 g/mol. Its IUPAC name is (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]urea
• PubChem CID: 154675736
• Molecular Formula: C28H26F3N5O4S
• Molecular Weight: 585.61 g/mol
• Exact Mass: 585.17
• IUPAC Name: (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]urea
• SMILES: Cc1ccc(C(C)C)c(N2C(=O)CS/C2=N\C(=O)Nc2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)c1
• InChI: InChI=1S/C28H26F3N5O4S/c1-16(2)22-13-4-17(3)14-23(22)36-24(37)15-41-27(36)35-26(39)34-19-7-5-18(6-8-19)32-25(38)33-20-9-11-21(12-10-20)40-28(29,30)31/h4-14,16H,15H2,1-3H3,(H,34,39)(H2,32,33,38)/b35-27-
• InChIKey: QVCUDAKADSNEIW-LSWMGQQCSA-N
• XLogP: 7.33
• TPSA: 112.13 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	585.61
LogP ≤ 5	7.33
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'}

Frequently Asked Questions

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

The IUPAC name of (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]urea (CID 154675736) is (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]urea.

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

The canonical SMILES for (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]urea is Cc1ccc(C(C)C)c(N2C(=O)CS/C2=N\C(=O)Nc2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)c1.

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

The InChIKey is QVCUDAKADSNEIW-LSWMGQQCSA-N. The full InChI is InChI=1S/C28H26F3N5O4S/c1-16(2)22-13-4-17(3)14-23(22)36-24(37)15-41-27(36)35-26(39)34-19-7-5-18(6-8-19)32-25(38)33-20-9-11-21(12-10-20)40-28(29,30)31/h4-14,16H,15H2,1-3H3,(H,34,39)(H2,32,33,38)/b35-27-.

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

(1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]urea has a molecular weight of 585.61 g/mol, XLogP of 7.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]urea is sourced from PubChem (CID 154675736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).