2-cyano-N-(2,2-difluoroethyl)-3-[5-[2-[4-[2-(dimethylamino)ethoxy]anilino]ethenylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide

C23H25F2N5O3S — CID 89384012

About 2-cyano-N-(2,2-difluoroethyl)-3-[5-[2-[4-[2-(dimethylamino)ethoxy]anilino]ethenylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide

2-cyano-N-(2,2-difluoroethyl)-3-[5-[2-[4-[2-(dimethylamino)ethoxy]anilino]ethenylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide (PubChem CID 89384012) has the molecular formula C23H25F2N5O3S and a molecular weight of 489.55 g/mol. Its IUPAC name is 2-cyano-N-(2,2-difluoroethyl)-3-[5-[2-[4-[2-(dimethylamino)ethoxy]anilino]ethenylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-(2,2-difluoroethyl)-3-[5-[2-[4-[2-(dimethylamino)ethoxy]anilino]ethenylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide
• PubChem CID: 89384012
• Molecular Formula: C23H25F2N5O3S
• Molecular Weight: 489.55 g/mol
• Exact Mass: 489.16
• IUPAC Name: 2-cyano-N-(2,2-difluoroethyl)-3-[5-[2-[4-[2-(dimethylamino)ethoxy]anilino]ethenylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide
• SMILES: CCn1c(=C=C(C#N)C(=O)NCC(F)F)sc(=C=CNc2ccc(OCCN(C)C)cc2)c1=O
• InChI: InChI=1S/C23H25F2N5O3S/c1-4-30-21(13-16(14-26)22(31)28-15-20(24)25)34-19(23(30)32)9-10-27-17-5-7-18(8-6-17)33-12-11-29(2)3/h5-8,10,20,27H,4,11-12,15H2,1-3H3,(H,28,31)
• InChIKey: DZMSCWTWZSBMQX-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 99.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.55
LogP ≤ 5	1.09
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-N-(2,2-difluoroethyl)-3-[5-[2-[4-[2-(dimethylamino)ethoxy]anilino]ethenylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide?

The IUPAC name of 2-cyano-N-(2,2-difluoroethyl)-3-[5-[2-[4-[2-(dimethylamino)ethoxy]anilino]ethenylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide (CID 89384012) is 2-cyano-N-(2,2-difluoroethyl)-3-[5-[2-[4-[2-(dimethylamino)ethoxy]anilino]ethenylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide.

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

The canonical SMILES for 2-cyano-N-(2,2-difluoroethyl)-3-[5-[2-[4-[2-(dimethylamino)ethoxy]anilino]ethenylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide is CCn1c(=C=C(C#N)C(=O)NCC(F)F)sc(=C=CNc2ccc(OCCN(C)C)cc2)c1=O.

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

The InChIKey is DZMSCWTWZSBMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O3S/c1-4-30-21(13-16(14-26)22(31)28-15-20(24)25)34-19(23(30)32)9-10-27-17-5-7-18(8-6-17)33-12-11-29(2)3/h5-8,10,20,27H,4,11-12,15H2,1-3H3,(H,28,31).

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

2-cyano-N-(2,2-difluoroethyl)-3-[5-[2-[4-[2-(dimethylamino)ethoxy]anilino]ethenylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide has a molecular weight of 489.55 g/mol, XLogP of 1.09, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-(2,2-difluoroethyl)-3-[5-[2-[4-[2-(dimethylamino)ethoxy]anilino]ethenylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide is sourced from PubChem (CID 89384012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).