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

C26H26N6O3S2 — CID 89100217

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

2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-[(2-thiomorpholin-4-ylacetyl)amino]anilino]ethenylidene]-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylprop-2-enamide (PubChem CID 89100217) has the molecular formula C26H26N6O3S2 and a molecular weight of 534.67 g/mol. Its IUPAC name is 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-[(2-thiomorpholin-4-ylacetyl)amino]anilino]ethenylidene]-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylprop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-[(2-thiomorpholin-4-ylacetyl)amino]anilino]ethenylidene]-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylprop-2-enamide
• PubChem CID: 89100217
• Molecular Formula: C26H26N6O3S2
• Molecular Weight: 534.67 g/mol
• Exact Mass: 534.15
• IUPAC Name: 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-[(2-thiomorpholin-4-ylacetyl)amino]anilino]ethenylidene]-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylprop-2-enamide
• SMILES: C#CCNC(=O)C(=C=c1sc(=C=CNc2cccc(NC(=O)CN3CCSCC3)c2)c(=O)n1CC)C#N
• InChI: InChI=1S/C26H26N6O3S2/c1-3-9-29-25(34)19(17-27)15-24-32(4-2)26(35)22(37-24)8-10-28-20-6-5-7-21(16-20)30-23(33)18-31-11-13-36-14-12-31/h1,5-7,10,16,28H,4,9,11-14,18H2,2H3,(H,29,34)(H,30,33)
• InChIKey: GTCWRRBPFXWRJZ-UHFFFAOYSA-N
• XLogP: 0.50
• TPSA: 119.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.67
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-[(2-thiomorpholin-4-ylacetyl)amino]anilino]ethenylidene]-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylprop-2-enamide (CID 89100217) is 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-[(2-thiomorpholin-4-ylacetyl)amino]anilino]ethenylidene]-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylprop-2-enamide.

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

The canonical SMILES for 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-[(2-thiomorpholin-4-ylacetyl)amino]anilino]ethenylidene]-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylprop-2-enamide is C#CCNC(=O)C(=C=c1sc(=C=CNc2cccc(NC(=O)CN3CCSCC3)c2)c(=O)n1CC)C#N.

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

The InChIKey is GTCWRRBPFXWRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3S2/c1-3-9-29-25(34)19(17-27)15-24-32(4-2)26(35)22(37-24)8-10-28-20-6-5-7-21(16-20)30-23(33)18-31-11-13-36-14-12-31/h1,5-7,10,16,28H,4,9,11-14,18H2,2H3,(H,29,34)(H,30,33).

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

2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-[(2-thiomorpholin-4-ylacetyl)amino]anilino]ethenylidene]-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylprop-2-enamide has a molecular weight of 534.67 g/mol, XLogP of 0.50, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-[(2-thiomorpholin-4-ylacetyl)amino]anilino]ethenylidene]-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylprop-2-enamide is sourced from PubChem (CID 89100217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).