ethyl 4-[(5Z)-2-imino-4-oxo-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoate

C24H17F3N2O5S — CID 5292862

About ethyl 4-[(5Z)-2-imino-4-oxo-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoate

ethyl 4-[(5Z)-2-imino-4-oxo-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoate (PubChem CID 5292862) has the molecular formula C24H17F3N2O5S and a molecular weight of 502.47 g/mol. Its IUPAC name is ethyl 4-[(5Z)-2-imino-4-oxo-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(5Z)-2-imino-4-oxo-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoate
• PubChem CID: 5292862
• Molecular Formula: C24H17F3N2O5S
• Molecular Weight: 502.47 g/mol
• Exact Mass: 502.08
• IUPAC Name: ethyl 4-[(5Z)-2-imino-4-oxo-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoate
• SMILES: [H]/N=C1\S/C(=C\c2ccc(-c3ccc(OC(F)(F)F)cc3)o2)C(=O)N1c1ccc(C(=O)OCC)cc1
• InChI: InChI=1S/C24H17F3N2O5S/c1-2-32-22(31)15-3-7-16(8-4-15)29-21(30)20(35-23(29)28)13-18-11-12-19(33-18)14-5-9-17(10-6-14)34-24(25,26)27/h3-13,28H,2H2,1H3/b20-13-,28-23-
• InChIKey: KJIYQKHXJXUDGT-XWGCQZKZSA-N
• XLogP: 6.08
• TPSA: 92.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.47
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5Z)-2-imino-4-oxo-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoate?

The IUPAC name of ethyl 4-[(5Z)-2-imino-4-oxo-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoate (CID 5292862) is ethyl 4-[(5Z)-2-imino-4-oxo-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoate.

What is the SMILES notation for ethyl 4-[(5Z)-2-imino-4-oxo-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoate?

The canonical SMILES for ethyl 4-[(5Z)-2-imino-4-oxo-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoate is [H]/N=C1\S/C(=C\c2ccc(-c3ccc(OC(F)(F)F)cc3)o2)C(=O)N1c1ccc(C(=O)OCC)cc1.

What is the InChIKey of ethyl 4-[(5Z)-2-imino-4-oxo-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoate?

The InChIKey is KJIYQKHXJXUDGT-XWGCQZKZSA-N. The full InChI is InChI=1S/C24H17F3N2O5S/c1-2-32-22(31)15-3-7-16(8-4-15)29-21(30)20(35-23(29)28)13-18-11-12-19(33-18)14-5-9-17(10-6-14)34-24(25,26)27/h3-13,28H,2H2,1H3/b20-13-,28-23-.

What are the key properties of ethyl 4-[(5Z)-2-imino-4-oxo-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoate?

ethyl 4-[(5Z)-2-imino-4-oxo-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoate has a molecular weight of 502.47 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(5Z)-2-imino-4-oxo-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoate is sourced from PubChem (CID 5292862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).