ethyl 4-[[2-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

C21H18N2O7S — CID 16632172

IUPACethyl 4-[[2-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(O)cc3O)C2=O)cc1
InChIInChI=1S/C21H18N2O7S/c1-2-30-20(28)12-3-6-14(7-4-12)22-18(26)11-23-19(27)17(31-21(23)29)9-13-5-8-15(24)10-16(13)25/h3-10,24-25H,2,11H2,1H3,(H,22,26)/b17-9-
InChIKeyZWAWBEGDZVFIIR-MFOYZWKCSA-N
MW442.45 g/mol
LogP2.95
Rot. Bonds6

About ethyl 4-[[2-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 16632172) has the molecular formula C21H18N2O7S and a molecular weight of 442.45 g/mol. Its IUPAC name is ethyl 4-[[2-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
PubChem CID16632172
Molecular FormulaC21H18N2O7S
Molecular Weight442.45 g/mol
Exact Mass442.08
IUPAC Nameethyl 4-[[2-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(O)cc3O)C2=O)cc1
InChIInChI=1S/C21H18N2O7S/c1-2-30-20(28)12-3-6-14(7-4-12)22-18(26)11-23-19(27)17(31-21(23)29)9-13-5-8-15(24)10-16(13)25/h3-10,24-25H,2,11H2,1H3,(H,22,26)/b17-9-
InChIKeyZWAWBEGDZVFIIR-MFOYZWKCSA-N
XLogP2.95
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 16632153
ethyl 4-[[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 16632161
2-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)acetamide
CID 16632143
N-(4-ethylphenyl)-2-[(5E)-5-[(3-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126188596
N-[4-(4-chlorophenoxy)phenyl]-2-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 118706082
2-[(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
CID 126189509
4-[3-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 16629811
[2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 126199275
ethyl 4-[[2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 16629226
N-(4-hydroxy-2-methylphenyl)-2-[(5Z)-5-[(2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 27425010
[2-(4-methylanilino)-2-oxoethyl] 4-[(Z)-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 126279085
ethyl 4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoate
CID 1311845

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 16632172) is ethyl 4-[[2-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(O)cc3O)C2=O)cc1.
What is the InChIKey of ethyl 4-[[2-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?
The InChIKey is ZWAWBEGDZVFIIR-MFOYZWKCSA-N. The full InChI is InChI=1S/C21H18N2O7S/c1-2-30-20(28)12-3-6-14(7-4-12)22-18(26)11-23-19(27)17(31-21(23)29)9-13-5-8-15(24)10-16(13)25/h3-10,24-25H,2,11H2,1H3,(H,22,26)/b17-9-.
What are the key properties of ethyl 4-[[2-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 442.45 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 16632172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).