ethyl (2R)-2-[(5E)-5-[[2-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C17H16N2O5S — CID 126018069

IUPACethyl (2R)-2-[(5E)-5-[[2-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccccc2OCC#N)C1=O
InChIInChI=1S/C17H16N2O5S/c1-3-23-16(21)11(2)19-15(20)14(25-17(19)22)10-12-6-4-5-7-13(12)24-9-8-18/h4-7,10-11H,3,9H2,1-2H3/b14-10+/t11-/m1/s1
InChIKeyNLKXWRSNWLXBSC-ZTMOJVSCSA-N
MW360.39 g/mol
LogP2.58
Rot. Bonds6

About ethyl (2R)-2-[(5E)-5-[[2-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

ethyl (2R)-2-[(5E)-5-[[2-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126018069) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is ethyl (2R)-2-[(5E)-5-[[2-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(5E)-5-[[2-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
PubChem CID126018069
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Nameethyl (2R)-2-[(5E)-5-[[2-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccccc2OCC#N)C1=O
InChIInChI=1S/C17H16N2O5S/c1-3-23-16(21)11(2)19-15(20)14(25-17(19)22)10-12-6-4-5-7-13(12)24-9-8-18/h4-7,10-11H,3,9H2,1-2H3/b14-10+/t11-/m1/s1
InChIKeyNLKXWRSNWLXBSC-ZTMOJVSCSA-N
XLogP2.58
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze ethyl (2R)-2-[(5E)-5-[[2-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate
CID 45146685
ethyl (2S)-2-[(5Z)-5-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 92956784
ethyl (2S)-2-[(5E)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126021382
(5Z)-5-[(2-ethoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126080300
ethyl (2S)-2-[(5E)-5-[(2,4-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1209745
ethyl 2-[(5Z)-5-[(4-methoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6520334
ethyl 2-[5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 5000448
ethyl (2R)-2-[5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1209649
ethyl (2R)-2-[(5E)-5-[(1-ethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1209683
ethyl (2S)-2-[(5Z)-5-[(1-ethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1209682
2-[2-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
CID 6524179
2-[2-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
CID 4247222

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(5E)-5-[[2-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of ethyl (2R)-2-[(5E)-5-[[2-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 126018069) is ethyl (2R)-2-[(5E)-5-[[2-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for ethyl (2R)-2-[(5E)-5-[[2-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for ethyl (2R)-2-[(5E)-5-[[2-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccccc2OCC#N)C1=O.
What is the InChIKey of ethyl (2R)-2-[(5E)-5-[[2-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is NLKXWRSNWLXBSC-ZTMOJVSCSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-3-23-16(21)11(2)19-15(20)14(25-17(19)22)10-12-6-4-5-7-13(12)24-9-8-18/h4-7,10-11H,3,9H2,1-2H3/b14-10+/t11-/m1/s1.
What are the key properties of ethyl (2R)-2-[(5E)-5-[[2-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
ethyl (2R)-2-[(5E)-5-[[2-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 360.39 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(5E)-5-[[2-(cyanomethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126018069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).