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

C17H16FN3O3S — CID 44579008

IUPACethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[(2-fluoroanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=c1\s/c(=C/Nc2ccccc2F)c(=O)n1CC
InChIInChI=1S/C17H16FN3O3S/c1-3-21-15(22)14(10-20-13-8-6-5-7-12(13)18)25-16(21)11(9-19)17(23)24-4-2/h5-8,10,20H,3-4H2,1-2H3/b14-10+,16-11-
InChIKeyIAQKTFXXNGYFFJ-DECHVDIESA-N
MW361.40 g/mol
LogP1.16
Rot. Bonds5

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

ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[(2-fluoroanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 44579008) has the molecular formula C17H16FN3O3S and a molecular weight of 361.40 g/mol. Its IUPAC name is ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[(2-fluoroanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[(2-fluoroanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID44579008
Molecular FormulaC17H16FN3O3S
Molecular Weight361.40 g/mol
Exact Mass361.09
IUPAC Nameethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[(2-fluoroanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=c1\s/c(=C/Nc2ccccc2F)c(=O)n1CC
InChIInChI=1S/C17H16FN3O3S/c1-3-21-15(22)14(10-20-13-8-6-5-7-12(13)18)25-16(21)11(9-19)17(23)24-4-2/h5-8,10,20H,3-4H2,1-2H3/b14-10+,16-11-
InChIKeyIAQKTFXXNGYFFJ-DECHVDIESA-N
XLogP1.16
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[(2-fluoroanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[(2-fluoroanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 44579008) is ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[(2-fluoroanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[(2-fluoroanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[(2-fluoroanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C(C#N)=c1\s/c(=C/Nc2ccccc2F)c(=O)n1CC.
What is the InChIKey of ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[(2-fluoroanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is IAQKTFXXNGYFFJ-DECHVDIESA-N. The full InChI is InChI=1S/C17H16FN3O3S/c1-3-21-15(22)14(10-20-13-8-6-5-7-12(13)18)25-16(21)11(9-19)17(23)24-4-2/h5-8,10,20H,3-4H2,1-2H3/b14-10+,16-11-.
What are the key properties of ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[(2-fluoroanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[(2-fluoroanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 361.40 g/mol, XLogP of 1.16, 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)-3-ethyl-5-[(2-fluoroanilino)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 44579008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).