2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(2-piperidin-1-ylethyl)anilino]ethenylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)prop-2-enamide

C26H28F3N5O2S — CID 89383884

About 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(2-piperidin-1-ylethyl)anilino]ethenylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)prop-2-enamide

2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(2-piperidin-1-ylethyl)anilino]ethenylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)prop-2-enamide (PubChem CID 89383884) has the molecular formula C26H28F3N5O2S and a molecular weight of 531.60 g/mol. Its IUPAC name is 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(2-piperidin-1-ylethyl)anilino]ethenylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(2-piperidin-1-ylethyl)anilino]ethenylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)prop-2-enamide
• PubChem CID: 89383884
• Molecular Formula: C26H28F3N5O2S
• Molecular Weight: 531.60 g/mol
• Exact Mass: 531.19
• IUPAC Name: 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(2-piperidin-1-ylethyl)anilino]ethenylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)prop-2-enamide
• SMILES: CCn1c(=C=C(C#N)C(=O)NCC(F)(F)F)sc(=C=CNc2cccc(CCN3CCCCC3)c2)c1=O
• InChI: InChI=1S/C26H28F3N5O2S/c1-2-34-23(16-20(17-30)24(35)32-18-26(27,28)29)37-22(25(34)36)9-11-31-21-8-6-7-19(15-21)10-14-33-12-4-3-5-13-33/h6-8,11,15,31H,2-5,10,12-14,18H2,1H3,(H,32,35)
• InChIKey: HTHBDCHPMKOLIA-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 90.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.60
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(2-piperidin-1-ylethyl)anilino]ethenylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)prop-2-enamide?

The IUPAC name of 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(2-piperidin-1-ylethyl)anilino]ethenylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)prop-2-enamide (CID 89383884) is 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(2-piperidin-1-ylethyl)anilino]ethenylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)prop-2-enamide.

What is the SMILES notation for 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(2-piperidin-1-ylethyl)anilino]ethenylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)prop-2-enamide?

The canonical SMILES for 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(2-piperidin-1-ylethyl)anilino]ethenylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)prop-2-enamide is CCn1c(=C=C(C#N)C(=O)NCC(F)(F)F)sc(=C=CNc2cccc(CCN3CCCCC3)c2)c1=O.

What is the InChIKey of 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(2-piperidin-1-ylethyl)anilino]ethenylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)prop-2-enamide?

The InChIKey is HTHBDCHPMKOLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O2S/c1-2-34-23(16-20(17-30)24(35)32-18-26(27,28)29)37-22(25(34)36)9-11-31-21-8-6-7-19(15-21)10-14-33-12-4-3-5-13-33/h6-8,11,15,31H,2-5,10,12-14,18H2,1H3,(H,32,35).

What are the key properties of 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(2-piperidin-1-ylethyl)anilino]ethenylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)prop-2-enamide?

2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(2-piperidin-1-ylethyl)anilino]ethenylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)prop-2-enamide has a molecular weight of 531.60 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(2-piperidin-1-ylethyl)anilino]ethenylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)prop-2-enamide is sourced from PubChem (CID 89383884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).