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

C27H27F3N6O2S — CID 89100204

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

2-cyano-N-(cyanomethyl)-3-[3-ethyl-4-oxo-5-[2-[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]anilino]ethenylidene]-1,3-thiazolidin-2-ylidene]prop-2-enamide (PubChem CID 89100204) has the molecular formula C27H27F3N6O2S and a molecular weight of 556.61 g/mol. Its IUPAC name is 2-cyano-N-(cyanomethyl)-3-[3-ethyl-4-oxo-5-[2-[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]anilino]ethenylidene]-1,3-thiazolidin-2-ylidene]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-(cyanomethyl)-3-[3-ethyl-4-oxo-5-[2-[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]anilino]ethenylidene]-1,3-thiazolidin-2-ylidene]prop-2-enamide
• PubChem CID: 89100204
• Molecular Formula: C27H27F3N6O2S
• Molecular Weight: 556.61 g/mol
• Exact Mass: 556.19
• IUPAC Name: 2-cyano-N-(cyanomethyl)-3-[3-ethyl-4-oxo-5-[2-[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]anilino]ethenylidene]-1,3-thiazolidin-2-ylidene]prop-2-enamide
• SMILES: CCn1c(=C=C(C#N)C(=O)NCC#N)sc(=C=CNc2cccc(CCN3CCC(C(F)(F)F)CC3)c2)c1=O
• InChI: InChI=1S/C27H27F3N6O2S/c1-2-36-24(17-20(18-32)25(37)34-12-10-31)39-23(26(36)38)6-11-33-22-5-3-4-19(16-22)7-13-35-14-8-21(9-15-35)27(28,29)30/h3-5,11,16,21,33H,2,7-9,12-15H2,1H3,(H,34,37)
• InChIKey: GSQJMEXOIUSWDA-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 113.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.61
LogP ≤ 5	2.22
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': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-cyano-N-(cyanomethyl)-3-[3-ethyl-4-oxo-5-[2-[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]anilino]ethenylidene]-1,3-thiazolidin-2-ylidene]prop-2-enamide (CID 89100204) is 2-cyano-N-(cyanomethyl)-3-[3-ethyl-4-oxo-5-[2-[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]anilino]ethenylidene]-1,3-thiazolidin-2-ylidene]prop-2-enamide.

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

The canonical SMILES for 2-cyano-N-(cyanomethyl)-3-[3-ethyl-4-oxo-5-[2-[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]anilino]ethenylidene]-1,3-thiazolidin-2-ylidene]prop-2-enamide is CCn1c(=C=C(C#N)C(=O)NCC#N)sc(=C=CNc2cccc(CCN3CCC(C(F)(F)F)CC3)c2)c1=O.

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

The InChIKey is GSQJMEXOIUSWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O2S/c1-2-36-24(17-20(18-32)25(37)34-12-10-31)39-23(26(36)38)6-11-33-22-5-3-4-19(16-22)7-13-35-14-8-21(9-15-35)27(28,29)30/h3-5,11,16,21,33H,2,7-9,12-15H2,1H3,(H,34,37).

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

2-cyano-N-(cyanomethyl)-3-[3-ethyl-4-oxo-5-[2-[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]anilino]ethenylidene]-1,3-thiazolidin-2-ylidene]prop-2-enamide has a molecular weight of 556.61 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-(cyanomethyl)-3-[3-ethyl-4-oxo-5-[2-[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]anilino]ethenylidene]-1,3-thiazolidin-2-ylidene]prop-2-enamide is sourced from PubChem (CID 89100204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).