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

C21H12ClF3N2O3S — CID 3905569

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

3-(4-chlorophenyl)-2-imino-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 3905569) has the molecular formula C21H12ClF3N2O3S and a molecular weight of 464.85 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-imino-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-2-imino-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 3905569
• Molecular Formula: C21H12ClF3N2O3S
• Molecular Weight: 464.85 g/mol
• Exact Mass: 464.02
• IUPAC Name: 3-(4-chlorophenyl)-2-imino-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: [H]/N=C1\SC(=Cc2ccc(-c3ccc(OC(F)(F)F)cc3)o2)C(=O)N1c1ccc(Cl)cc1
• InChI: InChI=1S/C21H12ClF3N2O3S/c22-13-3-5-14(6-4-13)27-19(28)18(31-20(27)26)11-16-9-10-17(29-16)12-1-7-15(8-2-12)30-21(23,24)25/h1-11,26H/b18-11?,26-20-
• InChIKey: PTWODWXVGJNGIK-USNZUILASA-N
• XLogP: 6.55
• TPSA: 66.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.85
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 3-(4-chlorophenyl)-2-imino-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 3905569) is 3-(4-chlorophenyl)-2-imino-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-(4-chlorophenyl)-2-imino-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one is [H]/N=C1\SC(=Cc2ccc(-c3ccc(OC(F)(F)F)cc3)o2)C(=O)N1c1ccc(Cl)cc1.

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

The InChIKey is PTWODWXVGJNGIK-USNZUILASA-N. The full InChI is InChI=1S/C21H12ClF3N2O3S/c22-13-3-5-14(6-4-13)27-19(28)18(31-20(27)26)11-16-9-10-17(29-16)12-1-7-15(8-2-12)30-21(23,24)25/h1-11,26H/b18-11?,26-20-.

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

3-(4-chlorophenyl)-2-imino-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 464.85 g/mol, XLogP of 6.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-2-imino-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 3905569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).