ethyl (2Z)-2-[(5E)-5-[[1,3-benzodioxol-5-yl(ethyl)amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate

C20H21N3O5S — CID 58813012

IUPACethyl (2Z)-2-[(5E)-5-[[1,3-benzodioxol-5-yl(ethyl)amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
SMILESCCOC(=O)/C(C#N)=c1\s/c(=C/N(CC)c2ccc3c(c2)OCO3)c(=O)n1CC
InChIInChI=1S/C20H21N3O5S/c1-4-22(13-7-8-15-16(9-13)28-12-27-15)11-17-18(24)23(5-2)19(29-17)14(10-21)20(25)26-6-3/h7-9,11H,4-6,12H2,1-3H3/b17-11+,19-14-
InChIKeyUEJVNPWSKGQPCE-QIKOELDUSA-N
MW415.47 g/mol
LogP1.16
Rot. Bonds6

About ethyl (2Z)-2-[(5E)-5-[[1,3-benzodioxol-5-yl(ethyl)amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate

ethyl (2Z)-2-[(5E)-5-[[1,3-benzodioxol-5-yl(ethyl)amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate (PubChem CID 58813012) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is ethyl (2Z)-2-[(5E)-5-[[1,3-benzodioxol-5-yl(ethyl)amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(5E)-5-[[1,3-benzodioxol-5-yl(ethyl)amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
PubChem CID58813012
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Nameethyl (2Z)-2-[(5E)-5-[[1,3-benzodioxol-5-yl(ethyl)amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
SMILESCCOC(=O)/C(C#N)=c1\s/c(=C/N(CC)c2ccc3c(c2)OCO3)c(=O)n1CC
InChIInChI=1S/C20H21N3O5S/c1-4-22(13-7-8-15-16(9-13)28-12-27-15)11-17-18(24)23(5-2)19(29-17)14(10-21)20(25)26-6-3/h7-9,11H,4-6,12H2,1-3H3/b17-11+,19-14-
InChIKeyUEJVNPWSKGQPCE-QIKOELDUSA-N
XLogP1.16
TPSA93.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (2Z)-2-[(5E)-5-[[1,3-benzodioxol-5-yl(ethyl)amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate with MolForge

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Related Compounds

ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[(2-methylanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 11164174
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-[(5Z)-5-(anilinomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
CID 2524905
ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[(4-methylanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 58813091
methyl 5-[[2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-hydroxybenzoate
CID 71207732
ethyl (2Z)-2-[(5E)-5-[[3-(bromomethyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
CID 58623882
ethyl 2-[5-[[3-(bromomethyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
CID 76841505
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
ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[(4-methoxyanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 58623988
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 (2Z)-2-cyano-2-[(5E)-5-[(cyclohexylamino)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 58623970
ethyl 2-cyano-2-[3-ethyl-5-[[3-(4-methylpiperazine-1-carbonyl)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 71207717

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(5E)-5-[[1,3-benzodioxol-5-yl(ethyl)amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate?
The IUPAC name of ethyl (2Z)-2-[(5E)-5-[[1,3-benzodioxol-5-yl(ethyl)amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate (CID 58813012) is ethyl (2Z)-2-[(5E)-5-[[1,3-benzodioxol-5-yl(ethyl)amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate.
What is the SMILES notation for ethyl (2Z)-2-[(5E)-5-[[1,3-benzodioxol-5-yl(ethyl)amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate?
The canonical SMILES for ethyl (2Z)-2-[(5E)-5-[[1,3-benzodioxol-5-yl(ethyl)amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate is CCOC(=O)/C(C#N)=c1\s/c(=C/N(CC)c2ccc3c(c2)OCO3)c(=O)n1CC.
What is the InChIKey of ethyl (2Z)-2-[(5E)-5-[[1,3-benzodioxol-5-yl(ethyl)amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate?
The InChIKey is UEJVNPWSKGQPCE-QIKOELDUSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-4-22(13-7-8-15-16(9-13)28-12-27-15)11-17-18(24)23(5-2)19(29-17)14(10-21)20(25)26-6-3/h7-9,11H,4-6,12H2,1-3H3/b17-11+,19-14-.
What are the key properties of ethyl (2Z)-2-[(5E)-5-[[1,3-benzodioxol-5-yl(ethyl)amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate?
ethyl (2Z)-2-[(5E)-5-[[1,3-benzodioxol-5-yl(ethyl)amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate has a molecular weight of 415.47 g/mol, XLogP of 1.16, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(5E)-5-[[1,3-benzodioxol-5-yl(ethyl)amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate is sourced from PubChem (CID 58813012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).