(5Z)-5-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one

C23H18ClF3N2O2S — CID 121335329

About (5Z)-5-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one

(5Z)-5-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one (PubChem CID 121335329) has the molecular formula C23H18ClF3N2O2S and a molecular weight of 478.92 g/mol. Its IUPAC name is (5Z)-5-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
• PubChem CID: 121335329
• Molecular Formula: C23H18ClF3N2O2S
• Molecular Weight: 478.92 g/mol
• Exact Mass: 478.07
• IUPAC Name: (5Z)-5-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
• SMILES: O=C1N=C(N2CCC3(CC2)OCc2ccccc23)S/C1=C(/c1ccc(Cl)cc1)C(F)(F)F
• InChI: InChI=1S/C23H18ClF3N2O2S/c24-16-7-5-14(6-8-16)18(23(25,26)27)19-20(30)28-21(32-19)29-11-9-22(10-12-29)17-4-2-1-3-15(17)13-31-22/h1-8H,9-13H2/b19-18-
• InChIKey: QRFXZWIHGMMTLO-HNENSFHCSA-N
• XLogP: 5.76
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.92
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one?

The IUPAC name of (5Z)-5-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one (CID 121335329) is (5Z)-5-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one.

What is the SMILES notation for (5Z)-5-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one?

The canonical SMILES for (5Z)-5-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one is O=C1N=C(N2CCC3(CC2)OCc2ccccc23)S/C1=C(/c1ccc(Cl)cc1)C(F)(F)F.

What is the InChIKey of (5Z)-5-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one?

The InChIKey is QRFXZWIHGMMTLO-HNENSFHCSA-N. The full InChI is InChI=1S/C23H18ClF3N2O2S/c24-16-7-5-14(6-8-16)18(23(25,26)27)19-20(30)28-21(32-19)29-11-9-22(10-12-29)17-4-2-1-3-15(17)13-31-22/h1-8H,9-13H2/b19-18-.

What are the key properties of (5Z)-5-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one?

(5Z)-5-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one has a molecular weight of 478.92 g/mol, XLogP of 5.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene]-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one is sourced from PubChem (CID 121335329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).