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

C20H22N4O5S — CID 71207718

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

ethyl 2-cyano-2-[3-ethyl-5-[[4-[(2-methoxyacetyl)amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 71207718) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is ethyl 2-cyano-2-[3-ethyl-5-[[4-[(2-methoxyacetyl)amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

• Compound Name: ethyl 2-cyano-2-[3-ethyl-5-[[4-[(2-methoxyacetyl)amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• PubChem CID: 71207718
• Molecular Formula: C20H22N4O5S
• Molecular Weight: 430.49 g/mol
• Exact Mass: 430.13
• IUPAC Name: ethyl 2-cyano-2-[3-ethyl-5-[[4-[(2-methoxyacetyl)amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• SMILES: CCOC(=O)C(C#N)=c1sc(=CNc2ccc(NC(=O)COC)cc2)c(=O)n1CC
• InChI: InChI=1S/C20H22N4O5S/c1-4-24-18(26)16(30-19(24)15(10-21)20(27)29-5-2)11-22-13-6-8-14(9-7-13)23-17(25)12-28-3/h6-9,11,22H,4-5,12H2,1-3H3,(H,23,25)
• InChIKey: NIYMJRDDNSYXBD-UHFFFAOYSA-N
• XLogP: 0.60
• TPSA: 122.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.49
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 2-cyano-2-[3-ethyl-5-[[4-[(2-methoxyacetyl)amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 71207718) is ethyl 2-cyano-2-[3-ethyl-5-[[4-[(2-methoxyacetyl)amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

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

The canonical SMILES for ethyl 2-cyano-2-[3-ethyl-5-[[4-[(2-methoxyacetyl)amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)C(C#N)=c1sc(=CNc2ccc(NC(=O)COC)cc2)c(=O)n1CC.

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

The InChIKey is NIYMJRDDNSYXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S/c1-4-24-18(26)16(30-19(24)15(10-21)20(27)29-5-2)11-22-13-6-8-14(9-7-13)23-17(25)12-28-3/h6-9,11,22H,4-5,12H2,1-3H3,(H,23,25).

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

ethyl 2-cyano-2-[3-ethyl-5-[[4-[(2-methoxyacetyl)amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 430.49 g/mol, XLogP of 0.60, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-cyano-2-[3-ethyl-5-[[4-[(2-methoxyacetyl)amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 71207718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).