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

C20H22N4O5S — CID 44579245

IUPACethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[(2-methoxyacetyl)amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=c1\s/c(=C/Nc2ccc(NC(=O)COC)cc2)c(=O)n1CC
InChIInChI=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)/b16-11+,19-15-
InChIKeyNIYMJRDDNSYXBD-SRDSUALGSA-N
MW430.49 g/mol
LogP0.60
Rot. Bonds8

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

ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[(2-methoxyacetyl)amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 44579245) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[(2-methoxyacetyl)amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[(2-methoxyacetyl)amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID44579245
Molecular FormulaC20H22N4O5S
Molecular Weight430.49 g/mol
Exact Mass430.13
IUPAC Nameethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[(2-methoxyacetyl)amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=c1\s/c(=C/Nc2ccc(NC(=O)COC)cc2)c(=O)n1CC
InChIInChI=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)/b16-11+,19-15-
InChIKeyNIYMJRDDNSYXBD-SRDSUALGSA-N
XLogP0.60
TPSA122.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

Ethyl 2-cyano-2-(3-ethyl-5-((2-fluorophenylamino)methylene)-4-oxothiazolidin-2-ylidene)acetate
CID 44579008
Ethyl 2-cyano-2-(3-ethyl-4-oxo-5-((4-(3-(2-(pyrrolidin-1-yl)ethyl)ureido)phenylamino)methylene)thiazolidin-2-ylidene)acetate
CID 44579149
Ethyl 2-(5-((m-toluidino)methylene)-3-ethyl-4-oxothiazolidin-2-ylidene)-2-cyanoacetate
CID 44579150
(E)-methyl 2-((Z)-2-(1-cyano-2-morpholino-2-oxoethylidene)-4-oxo-3-phenylthiazolidin-5-ylidene)acetate
CID 1865013
(Z)-ethyl 2-((E)-2-(1-cyano-2-(methylamino)-2-oxoethylidene)-4-oxo-3-phenylthiazolidin-5-ylidene)acetate
CID 1867503
(E)-methyl 2-((Z)-2-(1-cyano-2-(methylamino)-2-oxoethylidene)-4-oxo-3-phenylthiazolidin-5-ylidene)acetate
CID 1868305
(Z)-ethyl 2-((E)-2-(2-amino-1-cyano-2-oxoethylidene)-4-oxo-3-phenylthiazolidin-5-ylidene)acetate
CID 951448
ethyl (2Z)-2-[(5Z)-5-(anilinomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
CID 2524905
Methyl 2-[2-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
CID 661715
(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-(2-methoxyethoxy)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
CID 58795952
(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-(2-methoxyethylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-fluoroethyl)acetamide
CID 58796133
(2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[3-(2-methoxyethylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 58796245

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[(2-methoxyacetyl)amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[(2-methoxyacetyl)amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 44579245) is ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[(2-methoxyacetyl)amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[(2-methoxyacetyl)amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[(2-methoxyacetyl)amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C(C#N)=c1\s/c(=C/Nc2ccc(NC(=O)COC)cc2)c(=O)n1CC.
What is the InChIKey of ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[(2-methoxyacetyl)amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is NIYMJRDDNSYXBD-SRDSUALGSA-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)/b16-11+,19-15-.
What are the key properties of ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[(2-methoxyacetyl)amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2Z)-2-cyano-2-[(5E)-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 (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[(2-methoxyacetyl)amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 44579245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).