(5Z)-5-[(2-prop-2-enoxyphenyl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one

C24H22F3N3O2S — CID 2009369

About (5Z)-5-[(2-prop-2-enoxyphenyl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one

(5Z)-5-[(2-prop-2-enoxyphenyl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 2009369) has the molecular formula C24H22F3N3O2S and a molecular weight of 473.52 g/mol. Its IUPAC name is (5Z)-5-[(2-prop-2-enoxyphenyl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(2-prop-2-enoxyphenyl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one
• PubChem CID: 2009369
• Molecular Formula: C24H22F3N3O2S
• Molecular Weight: 473.52 g/mol
• Exact Mass: 473.14
• IUPAC Name: (5Z)-5-[(2-prop-2-enoxyphenyl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one
• SMILES: C=CCOc1ccccc1/C=C1\SC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=NC1=O
• InChI: InChI=1S/C24H22F3N3O2S/c1-2-14-32-20-9-4-3-6-17(20)15-21-22(31)28-23(33-21)30-12-10-29(11-13-30)19-8-5-7-18(16-19)24(25,26)27/h2-9,15-16H,1,10-14H2/b21-15-
• InChIKey: JAGZJWKYHCRMMU-QNGOZBTKSA-N
• XLogP: 5.06
• TPSA: 45.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.52
LogP ≤ 5	5.06
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-prop-2-enoxyphenyl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-5-[(2-prop-2-enoxyphenyl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one (CID 2009369) is (5Z)-5-[(2-prop-2-enoxyphenyl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one.

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

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

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

The InChIKey is JAGZJWKYHCRMMU-QNGOZBTKSA-N. The full InChI is InChI=1S/C24H22F3N3O2S/c1-2-14-32-20-9-4-3-6-17(20)15-21-22(31)28-23(33-21)30-12-10-29(11-13-30)19-8-5-7-18(16-19)24(25,26)27/h2-9,15-16H,1,10-14H2/b21-15-.

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

(5Z)-5-[(2-prop-2-enoxyphenyl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 473.52 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(2-prop-2-enoxyphenyl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 2009369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).