prop-2-enyl 2-cyano-2-[3-ethyl-5-[[3-(2-hydroxyethyl)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C20H21N3O4S — CID 72530088

IUPACprop-2-enyl 2-cyano-2-[3-ethyl-5-[[3-(2-hydroxyethyl)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESC=CCOC(=O)C(C#N)=c1sc(=CNc2cccc(CCO)c2)c(=O)n1CC
InChIInChI=1S/C20H21N3O4S/c1-3-10-27-20(26)16(12-21)19-23(4-2)18(25)17(28-19)13-22-15-7-5-6-14(11-15)8-9-24/h3,5-7,11,13,22,24H,1,4,8-10H2,2H3
InChIKeyLEWUZIRAZHAGBD-UHFFFAOYSA-N
MW399.47 g/mol
LogP0.72
Rot. Bonds8

About prop-2-enyl 2-cyano-2-[3-ethyl-5-[[3-(2-hydroxyethyl)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

prop-2-enyl 2-cyano-2-[3-ethyl-5-[[3-(2-hydroxyethyl)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 72530088) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is prop-2-enyl 2-cyano-2-[3-ethyl-5-[[3-(2-hydroxyethyl)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-cyano-2-[3-ethyl-5-[[3-(2-hydroxyethyl)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID72530088
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Nameprop-2-enyl 2-cyano-2-[3-ethyl-5-[[3-(2-hydroxyethyl)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESC=CCOC(=O)C(C#N)=c1sc(=CNc2cccc(CCO)c2)c(=O)n1CC
InChIInChI=1S/C20H21N3O4S/c1-3-10-27-20(26)16(12-21)19-23(4-2)18(25)17(28-19)13-22-15-7-5-6-14(11-15)8-9-24/h3,5-7,11,13,22,24H,1,4,8-10H2,2H3
InChIKeyLEWUZIRAZHAGBD-UHFFFAOYSA-N
XLogP0.72
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-cyano-2-[3-ethyl-5-[[3-(2-hydroxyethyl)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of prop-2-enyl 2-cyano-2-[3-ethyl-5-[[3-(2-hydroxyethyl)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 72530088) is prop-2-enyl 2-cyano-2-[3-ethyl-5-[[3-(2-hydroxyethyl)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for prop-2-enyl 2-cyano-2-[3-ethyl-5-[[3-(2-hydroxyethyl)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for prop-2-enyl 2-cyano-2-[3-ethyl-5-[[3-(2-hydroxyethyl)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is C=CCOC(=O)C(C#N)=c1sc(=CNc2cccc(CCO)c2)c(=O)n1CC.
What is the InChIKey of prop-2-enyl 2-cyano-2-[3-ethyl-5-[[3-(2-hydroxyethyl)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is LEWUZIRAZHAGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-3-10-27-20(26)16(12-21)19-23(4-2)18(25)17(28-19)13-22-15-7-5-6-14(11-15)8-9-24/h3,5-7,11,13,22,24H,1,4,8-10H2,2H3.
What are the key properties of prop-2-enyl 2-cyano-2-[3-ethyl-5-[[3-(2-hydroxyethyl)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
prop-2-enyl 2-cyano-2-[3-ethyl-5-[[3-(2-hydroxyethyl)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 399.47 g/mol, XLogP of 0.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-cyano-2-[3-ethyl-5-[[3-(2-hydroxyethyl)anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 72530088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).