5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one

C21H12ClF3N2O2S — CID 135487093

About 5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one

5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one (PubChem CID 135487093) has the molecular formula C21H12ClF3N2O2S and a molecular weight of 448.85 g/mol. Its IUPAC name is 5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
• PubChem CID: 135487093
• Molecular Formula: C21H12ClF3N2O2S
• Molecular Weight: 448.85 g/mol
• Exact Mass: 448.03
• IUPAC Name: 5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N\c2cccc(C(F)(F)F)c2)SC1=Cc1ccc(-c2cccc(Cl)c2)o1
• InChI: InChI=1S/C21H12ClF3N2O2S/c22-14-5-1-3-12(9-14)17-8-7-16(29-17)11-18-19(28)27-20(30-18)26-15-6-2-4-13(10-15)21(23,24)25/h1-11H,(H,26,27,28)
• InChIKey: BQMCUGLSRAQBAJ-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 54.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.85
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one (CID 135487093) is 5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one is O=C1N/C(=N\c2cccc(C(F)(F)F)c2)SC1=Cc1ccc(-c2cccc(Cl)c2)o1.

What is the InChIKey of 5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?

The InChIKey is BQMCUGLSRAQBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF3N2O2S/c22-14-5-1-3-12(9-14)17-8-7-16(29-17)11-18-19(28)27-20(30-18)26-15-6-2-4-13(10-15)21(23,24)25/h1-11H,(H,26,27,28).

What are the key properties of 5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?

5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one has a molecular weight of 448.85 g/mol, XLogP of 6.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135487093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).