tert-butyl 2-[(5E)-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C20H23NO7S — CID 6490555

IUPACtert-butyl 2-[(5E)-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C20H23NO7S/c1-5-26-17(23)12-27-14-9-7-6-8-13(14)10-15-18(24)21(19(25)29-15)11-16(22)28-20(2,3)4/h6-10H,5,11-12H2,1-4H3/b15-10+
InChIKeyWJGPTQCGJVCQNC-XNTDXEJSSA-N
MW421.47 g/mol
LogP3.01
Rot. Bonds7

About tert-butyl 2-[(5E)-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

tert-butyl 2-[(5E)-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 6490555) has the molecular formula C20H23NO7S and a molecular weight of 421.47 g/mol. Its IUPAC name is tert-butyl 2-[(5E)-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(5E)-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID6490555
Molecular FormulaC20H23NO7S
Molecular Weight421.47 g/mol
Exact Mass421.12
IUPAC Nametert-butyl 2-[(5E)-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C20H23NO7S/c1-5-26-17(23)12-27-14-9-7-6-8-13(14)10-15-18(24)21(19(25)29-15)11-16(22)28-20(2,3)4/h6-10H,5,11-12H2,1-4H3/b15-10+
InChIKeyWJGPTQCGJVCQNC-XNTDXEJSSA-N
XLogP3.01
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(5E)-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate 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

tert-butyl 2-[(5E)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6490505
ethyl 2-[2-[(Z)-(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 2177958
ethyl 2-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 6490265
tert-butyl 2-[5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4602562
ethyl 2-[4-bromo-2-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 2189982
tert-butyl 2-[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 3398362
2-[2-[[3-(2-butan-2-yloxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 71951839
2-[2-ethoxy-6-[[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 4910214
ethyl 2-[5-[(2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 75338987
ethyl 2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetate
CID 124663671
ethyl 2-[2-[[4-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 2930399
tert-butyl 2-[(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6490507

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5E)-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(5E)-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 6490555) is tert-butyl 2-[(5E)-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(5E)-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(5E)-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOC(=O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 2-[(5E)-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is WJGPTQCGJVCQNC-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H23NO7S/c1-5-26-17(23)12-27-14-9-7-6-8-13(14)10-15-18(24)21(19(25)29-15)11-16(22)28-20(2,3)4/h6-10H,5,11-12H2,1-4H3/b15-10+.
What are the key properties of tert-butyl 2-[(5E)-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
tert-butyl 2-[(5E)-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 421.47 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5E)-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 6490555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).