(5E)-5-[(2-ethoxyphenyl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one

C23H22F3N3O2S — CID 2007029

About (5E)-5-[(2-ethoxyphenyl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one

(5E)-5-[(2-ethoxyphenyl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 2007029) has the molecular formula C23H22F3N3O2S and a molecular weight of 461.51 g/mol. Its IUPAC name is (5E)-5-[(2-ethoxyphenyl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(2-ethoxyphenyl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one
• PubChem CID: 2007029
• Molecular Formula: C23H22F3N3O2S
• Molecular Weight: 461.51 g/mol
• Exact Mass: 461.14
• IUPAC Name: (5E)-5-[(2-ethoxyphenyl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one
• SMILES: CCOc1ccccc1/C=C1/SC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=NC1=O
• InChI: InChI=1S/C23H22F3N3O2S/c1-2-31-19-9-4-3-6-16(19)14-20-21(30)27-22(32-20)29-12-10-28(11-13-29)18-8-5-7-17(15-18)23(24,25)26/h3-9,14-15H,2,10-13H2,1H3/b20-14+
• InChIKey: IRZJHUKYLBBLIZ-XSFVSMFZSA-N
• XLogP: 4.90
• TPSA: 45.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.51
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (5E)-5-[(2-ethoxyphenyl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one?

The IUPAC name of (5E)-5-[(2-ethoxyphenyl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one (CID 2007029) is (5E)-5-[(2-ethoxyphenyl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one.

What is the SMILES notation for (5E)-5-[(2-ethoxyphenyl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one?

The canonical SMILES for (5E)-5-[(2-ethoxyphenyl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one is CCOc1ccccc1/C=C1/SC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=NC1=O.

What is the InChIKey of (5E)-5-[(2-ethoxyphenyl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one?

The InChIKey is IRZJHUKYLBBLIZ-XSFVSMFZSA-N. The full InChI is InChI=1S/C23H22F3N3O2S/c1-2-31-19-9-4-3-6-16(19)14-20-21(30)27-22(32-20)29-12-10-28(11-13-29)18-8-5-7-17(15-18)23(24,25)26/h3-9,14-15H,2,10-13H2,1H3/b20-14+.

What are the key properties of (5E)-5-[(2-ethoxyphenyl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one?

(5E)-5-[(2-ethoxyphenyl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 461.51 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(2-ethoxyphenyl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 2007029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).