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

C17H23N3O3S — CID 58623970

IUPACethyl (2Z)-2-cyano-2-[(5E)-5-[(cyclohexylamino)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=c1\s/c(=C/NC2CCCCC2)c(=O)n1CC
InChIInChI=1S/C17H23N3O3S/c1-3-20-15(21)14(11-19-12-8-6-5-7-9-12)24-16(20)13(10-18)17(22)23-4-2/h11-12,19H,3-9H2,1-2H3/b14-11+,16-13-
InChIKeyZIJLPONGKSBFNF-YLJYFMQQSA-N
MW349.46 g/mol
LogP0.83
Rot. Bonds5

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

ethyl (2Z)-2-cyano-2-[(5E)-5-[(cyclohexylamino)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 58623970) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is ethyl (2Z)-2-cyano-2-[(5E)-5-[(cyclohexylamino)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-cyano-2-[(5E)-5-[(cyclohexylamino)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID58623970
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Nameethyl (2Z)-2-cyano-2-[(5E)-5-[(cyclohexylamino)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=c1\s/c(=C/NC2CCCCC2)c(=O)n1CC
InChIInChI=1S/C17H23N3O3S/c1-3-20-15(21)14(11-19-12-8-6-5-7-9-12)24-16(20)13(10-18)17(22)23-4-2/h11-12,19H,3-9H2,1-2H3/b14-11+,16-13-
InChIKeyZIJLPONGKSBFNF-YLJYFMQQSA-N
XLogP0.83
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[(2-methylanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 11164174
ethyl 2-cyano-2-[3-ethyl-4-oxo-5-[(pyridin-2-ylamino)methylidene]-1,3-thiazolidin-2-ylidene]acetate
CID 71207787
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-4-oxo-5-[[4-(pyrrolidine-1-carbonylamino)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate
CID 11453851
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 (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
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-4-oxo-5-[[3-(pyrrolidin-1-ylmethyl)anilino]methylidene]-1,3-thiazolidin-2-ylidene]acetate
CID 59202910
ethyl (2Z)-2-[(5E)-5-[[3-(bromomethyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
CID 58623882
methyl 5-[[2-(1-cyano-2-ethoxy-2-oxoethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methylamino]-2-hydroxybenzoate
CID 71207732

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-cyano-2-[(5E)-5-[(cyclohexylamino)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-cyano-2-[(5E)-5-[(cyclohexylamino)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 58623970) is ethyl (2Z)-2-cyano-2-[(5E)-5-[(cyclohexylamino)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-cyano-2-[(5E)-5-[(cyclohexylamino)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-cyano-2-[(5E)-5-[(cyclohexylamino)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C(C#N)=c1\s/c(=C/NC2CCCCC2)c(=O)n1CC.
What is the InChIKey of ethyl (2Z)-2-cyano-2-[(5E)-5-[(cyclohexylamino)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is ZIJLPONGKSBFNF-YLJYFMQQSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-3-20-15(21)14(11-19-12-8-6-5-7-9-12)24-16(20)13(10-18)17(22)23-4-2/h11-12,19H,3-9H2,1-2H3/b14-11+,16-13-.
What are the key properties of ethyl (2Z)-2-cyano-2-[(5E)-5-[(cyclohexylamino)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2Z)-2-cyano-2-[(5E)-5-[(cyclohexylamino)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 349.46 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-cyano-2-[(5E)-5-[(cyclohexylamino)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 58623970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).