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

C25H26F3N5O3S — CID 89100262

About 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(2-pyrrolidin-1-ylethoxy)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-pyrrolidin-1-ylethoxy)anilino]ethenylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)prop-2-enamide (PubChem CID 89100262) has the molecular formula C25H26F3N5O3S and a molecular weight of 533.58 g/mol. Its IUPAC name is 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(2-pyrrolidin-1-ylethoxy)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-pyrrolidin-1-ylethoxy)anilino]ethenylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)prop-2-enamide
• PubChem CID: 89100262
• Molecular Formula: C25H26F3N5O3S
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.17
• IUPAC Name: 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(2-pyrrolidin-1-ylethoxy)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(OCCN3CCCC3)c2)c1=O
• InChI: InChI=1S/C25H26F3N5O3S/c1-2-33-22(14-18(16-29)23(34)31-17-25(26,27)28)37-21(24(33)35)8-9-30-19-6-5-7-20(15-19)36-13-12-32-10-3-4-11-32/h5-7,9,15,30H,2-4,10-13,17H2,1H3,(H,31,34)
• InChIKey: IWQHNMGNUMPOSK-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 99.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-pyrrolidin-1-ylethoxy)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-pyrrolidin-1-ylethoxy)anilino]ethenylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)prop-2-enamide (CID 89100262) is 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(2-pyrrolidin-1-ylethoxy)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-pyrrolidin-1-ylethoxy)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-pyrrolidin-1-ylethoxy)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(OCCN3CCCC3)c2)c1=O.

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

The InChIKey is IWQHNMGNUMPOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O3S/c1-2-33-22(14-18(16-29)23(34)31-17-25(26,27)28)37-21(24(33)35)8-9-30-19-6-5-7-20(15-19)36-13-12-32-10-3-4-11-32/h5-7,9,15,30H,2-4,10-13,17H2,1H3,(H,31,34).

What are the key properties of 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(2-pyrrolidin-1-ylethoxy)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-pyrrolidin-1-ylethoxy)anilino]ethenylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)prop-2-enamide has a molecular weight of 533.58 g/mol, XLogP of 1.92, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]ethenylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)prop-2-enamide is sourced from PubChem (CID 89100262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).