prop-2-enyl 2-cyano-2-[3-ethyl-5-[[3-[[2-(2-methoxyethoxy)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C23H26N4O6S — CID 76621955

About prop-2-enyl 2-cyano-2-[3-ethyl-5-[[3-[[2-(2-methoxyethoxy)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

prop-2-enyl 2-cyano-2-[3-ethyl-5-[[3-[[2-(2-methoxyethoxy)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 76621955) has the molecular formula C23H26N4O6S and a molecular weight of 486.55 g/mol. Its IUPAC name is prop-2-enyl 2-cyano-2-[3-ethyl-5-[[3-[[2-(2-methoxyethoxy)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

• Compound Name: prop-2-enyl 2-cyano-2-[3-ethyl-5-[[3-[[2-(2-methoxyethoxy)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• PubChem CID: 76621955
• Molecular Formula: C23H26N4O6S
• Molecular Weight: 486.55 g/mol
• Exact Mass: 486.16
• IUPAC Name: prop-2-enyl 2-cyano-2-[3-ethyl-5-[[3-[[2-(2-methoxyethoxy)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• SMILES: C=CCOC(=O)C(C#N)=c1sc(=CNc2cccc(NC(=O)COCCOC)c2)c(=O)n1CC
• InChI: InChI=1S/C23H26N4O6S/c1-4-9-33-23(30)18(13-24)22-27(5-2)21(29)19(34-22)14-25-16-7-6-8-17(12-16)26-20(28)15-32-11-10-31-3/h4,6-8,12,14,25H,1,5,9-11,15H2,2-3H3,(H,26,28)
• InChIKey: QLNGOXVHCBNYED-UHFFFAOYSA-N
• XLogP: 0.78
• TPSA: 131.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.55
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-cyano-2-[3-ethyl-5-[[3-[[2-(2-methoxyethoxy)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

The IUPAC name of prop-2-enyl 2-cyano-2-[3-ethyl-5-[[3-[[2-(2-methoxyethoxy)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 76621955) is prop-2-enyl 2-cyano-2-[3-ethyl-5-[[3-[[2-(2-methoxyethoxy)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

What is the SMILES notation for prop-2-enyl 2-cyano-2-[3-ethyl-5-[[3-[[2-(2-methoxyethoxy)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

The canonical SMILES for prop-2-enyl 2-cyano-2-[3-ethyl-5-[[3-[[2-(2-methoxyethoxy)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is C=CCOC(=O)C(C#N)=c1sc(=CNc2cccc(NC(=O)COCCOC)c2)c(=O)n1CC.

What is the InChIKey of prop-2-enyl 2-cyano-2-[3-ethyl-5-[[3-[[2-(2-methoxyethoxy)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

The InChIKey is QLNGOXVHCBNYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O6S/c1-4-9-33-23(30)18(13-24)22-27(5-2)21(29)19(34-22)14-25-16-7-6-8-17(12-16)26-20(28)15-32-11-10-31-3/h4,6-8,12,14,25H,1,5,9-11,15H2,2-3H3,(H,26,28).

What are the key properties of prop-2-enyl 2-cyano-2-[3-ethyl-5-[[3-[[2-(2-methoxyethoxy)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

prop-2-enyl 2-cyano-2-[3-ethyl-5-[[3-[[2-(2-methoxyethoxy)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 486.55 g/mol, XLogP of 0.78, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-cyano-2-[3-ethyl-5-[[3-[[2-(2-methoxyethoxy)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 76621955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).