ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-(1-ethylquinolin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C21H21N3O3S — CID 2257740

IUPACethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-(1-ethylquinolin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=c1/s/c(=C2\C=Cc3ccccc3N2CC)c(=O)n1CC
InChIInChI=1S/C21H21N3O3S/c1-4-23-16-10-8-7-9-14(16)11-12-17(23)18-19(25)24(5-2)20(28-18)15(13-22)21(26)27-6-3/h7-12H,4-6H2,1-3H3/b18-17+,20-15+
InChIKeyGLKMWPKPRRFEJS-LCKBAFIOSA-N
MW395.48 g/mol
LogP1.83
Rot. Bonds4

About ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-(1-ethylquinolin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-(1-ethylquinolin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 2257740) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-(1-ethylquinolin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-(1-ethylquinolin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID2257740
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Nameethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-(1-ethylquinolin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=c1/s/c(=C2\C=Cc3ccccc3N2CC)c(=O)n1CC
InChIInChI=1S/C21H21N3O3S/c1-4-23-16-10-8-7-9-14(16)11-12-17(23)18-19(25)24(5-2)20(28-18)15(13-22)21(26)27-6-3/h7-12H,4-6H2,1-3H3/b18-17+,20-15+
InChIKeyGLKMWPKPRRFEJS-LCKBAFIOSA-N
XLogP1.83
TPSA75.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

(Z)-ethyl 2-(1-benzyl-2-oxoindolin-3-ylidene)-2-cyanoacetate
CID 680345
ethyl (E,4E)-2-cyano-4-(1-ethylquinolin-2-ylidene)but-2-enoate
CID 2323759
(5E)-5-(1-ethyl-2(1H)-quinolinylidene)-3-propyl-2-thioxo-1,3-thiazolidin-4-one
CID 3124665
ethyl (1-benzyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)(cyano)acetate
CID 680344
Ethyl 2-cyano-2-(3-ethyl-5-((2-fluorophenylamino)methylene)-4-oxothiazolidin-2-ylidene)acetate
CID 44579008
Ethyl 2-(5-((m-toluidino)methylene)-3-ethyl-4-oxothiazolidin-2-ylidene)-2-cyanoacetate
CID 44579150
methyl (2E)-{(2Z)-2-[2-(benzylamino)-1-cyano-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene}ethanoate
CID 1194132
methyl (2E)-{(2Z)-2-[1-cyano-2-oxo-2-(piperidin-1-yl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene}ethanoate
CID 1862881
(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
3-ethyl-5-(1-propyl-2(1H)-quinolinylidene)-2-thioxo-1,3-thiazolidin-4-one
CID 2179475

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-(1-ethylquinolin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-(1-ethylquinolin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 2257740) is ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-(1-ethylquinolin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-(1-ethylquinolin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-(1-ethylquinolin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C(C#N)=c1/s/c(=C2\C=Cc3ccccc3N2CC)c(=O)n1CC.
What is the InChIKey of ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-(1-ethylquinolin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is GLKMWPKPRRFEJS-LCKBAFIOSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-4-23-16-10-8-7-9-14(16)11-12-17(23)18-19(25)24(5-2)20(28-18)15(13-22)21(26)27-6-3/h7-12H,4-6H2,1-3H3/b18-17+,20-15+.
What are the key properties of ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-(1-ethylquinolin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-(1-ethylquinolin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 395.48 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-(1-ethylquinolin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 2257740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).