ethyl 2-cyano-2-[3-ethyl-4-oxo-5-[(pyridin-2-ylamino)methylidene]-1,3-thiazolidin-2-ylidene]acetate

C16H16N4O3S — CID 71207787

IUPACethyl 2-cyano-2-[3-ethyl-4-oxo-5-[(pyridin-2-ylamino)methylidene]-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)C(C#N)=c1sc(=CNc2ccccn2)c(=O)n1CC
InChIInChI=1S/C16H16N4O3S/c1-3-20-14(21)12(10-19-13-7-5-6-8-18-13)24-15(20)11(9-17)16(22)23-4-2/h5-8,10H,3-4H2,1-2H3,(H,18,19)
InChIKeyDMTURBVKSRGBGC-UHFFFAOYSA-N
MW344.40 g/mol
LogP0.41
Rot. Bonds5

About ethyl 2-cyano-2-[3-ethyl-4-oxo-5-[(pyridin-2-ylamino)methylidene]-1,3-thiazolidin-2-ylidene]acetate

ethyl 2-cyano-2-[3-ethyl-4-oxo-5-[(pyridin-2-ylamino)methylidene]-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 71207787) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is ethyl 2-cyano-2-[3-ethyl-4-oxo-5-[(pyridin-2-ylamino)methylidene]-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[3-ethyl-4-oxo-5-[(pyridin-2-ylamino)methylidene]-1,3-thiazolidin-2-ylidene]acetate
PubChem CID71207787
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Nameethyl 2-cyano-2-[3-ethyl-4-oxo-5-[(pyridin-2-ylamino)methylidene]-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)C(C#N)=c1sc(=CNc2ccccn2)c(=O)n1CC
InChIInChI=1S/C16H16N4O3S/c1-3-20-14(21)12(10-19-13-7-5-6-8-18-13)24-15(20)11(9-17)16(22)23-4-2/h5-8,10H,3-4H2,1-2H3,(H,18,19)
InChIKeyDMTURBVKSRGBGC-UHFFFAOYSA-N
XLogP0.41
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[3-ethyl-4-oxo-5-[(pyridin-2-ylamino)methylidene]-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl 2-cyano-2-[3-ethyl-4-oxo-5-[(pyridin-2-ylamino)methylidene]-1,3-thiazolidin-2-ylidene]acetate (CID 71207787) is ethyl 2-cyano-2-[3-ethyl-4-oxo-5-[(pyridin-2-ylamino)methylidene]-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[3-ethyl-4-oxo-5-[(pyridin-2-ylamino)methylidene]-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl 2-cyano-2-[3-ethyl-4-oxo-5-[(pyridin-2-ylamino)methylidene]-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)C(C#N)=c1sc(=CNc2ccccn2)c(=O)n1CC.
What is the InChIKey of ethyl 2-cyano-2-[3-ethyl-4-oxo-5-[(pyridin-2-ylamino)methylidene]-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is DMTURBVKSRGBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-3-20-14(21)12(10-19-13-7-5-6-8-18-13)24-15(20)11(9-17)16(22)23-4-2/h5-8,10H,3-4H2,1-2H3,(H,18,19).
What are the key properties of ethyl 2-cyano-2-[3-ethyl-4-oxo-5-[(pyridin-2-ylamino)methylidene]-1,3-thiazolidin-2-ylidene]acetate?
ethyl 2-cyano-2-[3-ethyl-4-oxo-5-[(pyridin-2-ylamino)methylidene]-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 344.40 g/mol, XLogP of 0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[3-ethyl-4-oxo-5-[(pyridin-2-ylamino)methylidene]-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 71207787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).