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

C21H16Cl2N2O5S — CID 16632161

IUPACethyl 4-[[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccc(Cl)c3Cl)C2=O)cc1
InChIInChI=1S/C21H16Cl2N2O5S/c1-2-30-20(28)12-6-8-14(9-7-12)24-17(26)11-25-19(27)16(31-21(25)29)10-13-4-3-5-15(22)18(13)23/h3-10H,2,11H2,1H3,(H,24,26)/b16-10-
InChIKeyZCOSTVCFSYBDKO-YBEGLDIGSA-N
MW479.34 g/mol
LogP4.85
Rot. Bonds6

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

ethyl 4-[[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 16632161) has the molecular formula C21H16Cl2N2O5S and a molecular weight of 479.34 g/mol. Its IUPAC name is ethyl 4-[[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
PubChem CID16632161
Molecular FormulaC21H16Cl2N2O5S
Molecular Weight479.34 g/mol
Exact Mass478.02
IUPAC Nameethyl 4-[[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccc(Cl)c3Cl)C2=O)cc1
InChIInChI=1S/C21H16Cl2N2O5S/c1-2-30-20(28)12-6-8-14(9-7-12)24-17(26)11-25-19(27)16(31-21(25)29)10-13-4-3-5-15(22)18(13)23/h3-10H,2,11H2,1H3,(H,24,26)/b16-10-
InChIKeyZCOSTVCFSYBDKO-YBEGLDIGSA-N
XLogP4.85
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.34
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4Z)-4-[(2,3-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 16632836
ethyl 4-[[2-[(5Z)-5-[(2,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 16632172
ethyl 2-chloro-5-[[2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126174454
2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126160112
ethyl 5-[[2-[(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
CID 126179160
ethyl 4-[[2-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 16632153
2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide
CID 16629306
(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126352001
2-[(5E)-5-[(2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
CID 126185697
2-[5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide
CID 3549615
N-(4-ethoxyphenyl)-2-[(5E)-5-(naphthalen-1-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126160372
2-[(5E)-5-[(2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 124654317

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 16632161) is ethyl 4-[[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccc(Cl)c3Cl)C2=O)cc1.
What is the InChIKey of ethyl 4-[[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?
The InChIKey is ZCOSTVCFSYBDKO-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H16Cl2N2O5S/c1-2-30-20(28)12-6-8-14(9-7-12)24-17(26)11-25-19(27)16(31-21(25)29)10-13-4-3-5-15(22)18(13)23/h3-10H,2,11H2,1H3,(H,24,26)/b16-10-.
What are the key properties of ethyl 4-[[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 479.34 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 16632161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).