2-cyano-N-(cyanomethyl)-3-[3-ethyl-5-[2-[3-[(2-morpholin-4-ylacetyl)amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide

C25H25N7O4S — CID 89100210

About 2-cyano-N-(cyanomethyl)-3-[3-ethyl-5-[2-[3-[(2-morpholin-4-ylacetyl)amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide

2-cyano-N-(cyanomethyl)-3-[3-ethyl-5-[2-[3-[(2-morpholin-4-ylacetyl)amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide (PubChem CID 89100210) has the molecular formula C25H25N7O4S and a molecular weight of 519.59 g/mol. Its IUPAC name is 2-cyano-N-(cyanomethyl)-3-[3-ethyl-5-[2-[3-[(2-morpholin-4-ylacetyl)amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-(cyanomethyl)-3-[3-ethyl-5-[2-[3-[(2-morpholin-4-ylacetyl)amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide
• PubChem CID: 89100210
• Molecular Formula: C25H25N7O4S
• Molecular Weight: 519.59 g/mol
• Exact Mass: 519.17
• IUPAC Name: 2-cyano-N-(cyanomethyl)-3-[3-ethyl-5-[2-[3-[(2-morpholin-4-ylacetyl)amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide
• SMILES: CCn1c(=C=C(C#N)C(=O)NCC#N)sc(=C=CNc2cccc(NC(=O)CN3CCOCC3)c2)c1=O
• InChI: InChI=1S/C25H25N7O4S/c1-2-32-23(14-18(16-27)24(34)29-9-7-26)37-21(25(32)35)6-8-28-19-4-3-5-20(15-19)30-22(33)17-31-10-12-36-13-11-31/h3-5,8,15,28H,2,9-13,17H2,1H3,(H,29,34)(H,30,33)
• InChIKey: KYEVMNGLLRYOSQ-UHFFFAOYSA-N
• XLogP: -0.33
• TPSA: 152.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.59
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-5-[2-[3-[(2-morpholin-4-ylacetyl)amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide?

The IUPAC name of 2-cyano-N-(cyanomethyl)-3-[3-ethyl-5-[2-[3-[(2-morpholin-4-ylacetyl)amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide (CID 89100210) is 2-cyano-N-(cyanomethyl)-3-[3-ethyl-5-[2-[3-[(2-morpholin-4-ylacetyl)amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide.

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

The canonical SMILES for 2-cyano-N-(cyanomethyl)-3-[3-ethyl-5-[2-[3-[(2-morpholin-4-ylacetyl)amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide is CCn1c(=C=C(C#N)C(=O)NCC#N)sc(=C=CNc2cccc(NC(=O)CN3CCOCC3)c2)c1=O.

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

The InChIKey is KYEVMNGLLRYOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O4S/c1-2-32-23(14-18(16-27)24(34)29-9-7-26)37-21(25(32)35)6-8-28-19-4-3-5-20(15-19)30-22(33)17-31-10-12-36-13-11-31/h3-5,8,15,28H,2,9-13,17H2,1H3,(H,29,34)(H,30,33).

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

2-cyano-N-(cyanomethyl)-3-[3-ethyl-5-[2-[3-[(2-morpholin-4-ylacetyl)amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide has a molecular weight of 519.59 g/mol, XLogP of -0.33, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-(cyanomethyl)-3-[3-ethyl-5-[2-[3-[(2-morpholin-4-ylacetyl)amino]anilino]ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide is sourced from PubChem (CID 89100210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).