ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[2-(2-hydroxyethoxy)ethylcarbamoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

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

ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[2-(2-hydroxyethoxy)ethylcarbamoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 11167734) has the molecular formula C22H27N5O6S and a molecular weight of 489.55 g/mol. Its IUPAC name is ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[2-(2-hydroxyethoxy)ethylcarbamoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Name	ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[2-(2-hydroxyethoxy)ethylcarbamoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID	11167734
Molecular Formula	C22H27N5O6S
Molecular Weight	489.55 g/mol
Exact Mass	489.17
IUPAC Name	ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[2-(2-hydroxyethoxy)ethylcarbamoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILES	CCOC(=O)/C(C#N)=c1/s/c(=C/Nc2ccc(NC(=O)NCCOCCO)cc2)c(=O)n1CC
InChI	InChI=1S/C22H27N5O6S/c1-3-27-19(29)18(34-20(27)17(13-23)21(30)33-4-2)14-25-15-5-7-16(8-6-15)26-22(31)24-9-11-32-12-10-28/h5-8,14,25,28H,3-4,9-12H2,1-2H3,(H2,24,26,31)/b18-14+,20-17+
InChIKey	NCEPIXOSFNUSEM-SXJKTXKDSA-N
XLogP	0.15
TPSA	154.71 Å²
H-Bond Donors	4
H-Bond Acceptors	10
Rotatable Bonds	11
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.55
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[2-(2-hydroxyethoxy)ethylcarbamoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

The IUPAC name of ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[2-(2-hydroxyethoxy)ethylcarbamoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 11167734) is ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[2-(2-hydroxyethoxy)ethylcarbamoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

What is the SMILES notation for ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[2-(2-hydroxyethoxy)ethylcarbamoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

The canonical SMILES for ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[2-(2-hydroxyethoxy)ethylcarbamoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C(C#N)=c1/s/c(=C/Nc2ccc(NC(=O)NCCOCCO)cc2)c(=O)n1CC.

What is the InChIKey of ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[2-(2-hydroxyethoxy)ethylcarbamoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

The InChIKey is NCEPIXOSFNUSEM-SXJKTXKDSA-N. The full InChI is InChI=1S/C22H27N5O6S/c1-3-27-19(29)18(34-20(27)17(13-23)21(30)33-4-2)14-25-15-5-7-16(8-6-15)26-22(31)24-9-11-32-12-10-28/h5-8,14,25,28H,3-4,9-12H2,1-2H3,(H2,24,26,31)/b18-14+,20-17+.

What are the key properties of ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[2-(2-hydroxyethoxy)ethylcarbamoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?

ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[2-(2-hydroxyethoxy)ethylcarbamoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 489.55 g/mol, XLogP of 0.15, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[2-(2-hydroxyethoxy)ethylcarbamoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 11167734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).