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

C22H25N5O4S — CID 11453851

IUPACethyl (2E)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(pyrrolidine-1-carbonylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=c1/s/c(=C/Nc2ccc(NC(=O)N3CCCC3)cc2)c(=O)n1CC
InChIInChI=1S/C22H25N5O4S/c1-3-27-19(28)18(32-20(27)17(13-23)21(29)31-4-2)14-24-15-7-9-16(10-8-15)25-22(30)26-11-5-6-12-26/h7-10,14,24H,3-6,11-12H2,1-2H3,(H,25,30)/b18-14+,20-17+
InChIKeyXZQXHNMZESMRFT-SXJKTXKDSA-N
MW455.54 g/mol
LogP1.64
Rot. Bonds6

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

ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(pyrrolidine-1-carbonylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 11453851) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(pyrrolidine-1-carbonylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(pyrrolidine-1-carbonylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate
PubChem CID11453851
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC Nameethyl (2E)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(pyrrolidine-1-carbonylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=c1/s/c(=C/Nc2ccc(NC(=O)N3CCCC3)cc2)c(=O)n1CC
InChIInChI=1S/C22H25N5O4S/c1-3-27-19(28)18(32-20(27)17(13-23)21(29)31-4-2)14-24-15-7-9-16(10-8-15)25-22(30)26-11-5-6-12-26/h7-10,14,24H,3-6,11-12H2,1-2H3,(H,25,30)/b18-14+,20-17+
InChIKeyXZQXHNMZESMRFT-SXJKTXKDSA-N
XLogP1.64
TPSA116.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[(4-methylanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 58813091
ethyl (2Z)-2-[(5Z)-5-(anilinomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
CID 2524905
ethyl 2-cyano-2-[3-ethyl-5-[[4-[(2-methoxyacetyl)amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 71207718
ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[(4-methoxyanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 58623988
ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-(2-hydroxyethylcarbamothioylamino)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 11305747
ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[4-fluoro-3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 58812883
ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[(4-hydroxy-3-methylanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 11268798
ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[3-(pyrrolidin-1-ylmethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate
CID 59202910
ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[2-(2-hydroxyethoxy)ethylcarbamoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 11167734
ethyl 2-cyano-2-[3-ethyl-5-[[3-(4-methylpiperazine-1-carbonyl)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 71207717
ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[2-[2-(hydroxymethyl)piperidin-1-yl]ethylsulfonylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 11467162
methyl 5-[[(E)-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-2-hydroxybenzoate
CID 11475576

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(pyrrolidine-1-carbonylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(pyrrolidine-1-carbonylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate (CID 11453851) is ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(pyrrolidine-1-carbonylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(pyrrolidine-1-carbonylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(pyrrolidine-1-carbonylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C(C#N)=c1/s/c(=C/Nc2ccc(NC(=O)N3CCCC3)cc2)c(=O)n1CC.
What is the InChIKey of ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(pyrrolidine-1-carbonylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is XZQXHNMZESMRFT-SXJKTXKDSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-3-27-19(28)18(32-20(27)17(13-23)21(29)31-4-2)14-24-15-7-9-16(10-8-15)25-22(30)26-11-5-6-12-26/h7-10,14,24H,3-6,11-12H2,1-2H3,(H,25,30)/b18-14+,20-17+.
What are the key properties of ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(pyrrolidine-1-carbonylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(pyrrolidine-1-carbonylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 455.54 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[4-(pyrrolidine-1-carbonylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 11453851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).