methyl 2-[4-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate

C23H22N2O7S — CID 124664870

IUPACmethyl 2-[4-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
SMILESCCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)ccc1OCC(=O)OC
InChIInChI=1S/C23H22N2O7S/c1-3-31-18-11-15(9-10-17(18)32-14-21(27)30-2)12-19-22(28)25(23(29)33-19)13-20(26)24-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H,24,26)/b19-12+
InChIKeyAIGBOQPCNHSGHY-XDHOZWIPSA-N
MW470.50 g/mol
LogP3.31
Rot. Bonds9

About methyl 2-[4-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate

methyl 2-[4-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate (PubChem CID 124664870) has the molecular formula C23H22N2O7S and a molecular weight of 470.50 g/mol. Its IUPAC name is methyl 2-[4-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
PubChem CID124664870
Molecular FormulaC23H22N2O7S
Molecular Weight470.50 g/mol
Exact Mass470.11
IUPAC Namemethyl 2-[4-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
SMILESCCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)ccc1OCC(=O)OC
InChIInChI=1S/C23H22N2O7S/c1-3-31-18-11-15(9-10-17(18)32-14-21(27)30-2)12-19-22(28)25(23(29)33-19)13-20(26)24-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H,24,26)/b19-12+
InChIKeyAIGBOQPCNHSGHY-XDHOZWIPSA-N
XLogP3.31
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.31
H-Bond Donors ≤ 51
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

methyl 2-[2-ethoxy-4-[(E)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126163119
methyl 2-[4-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-bromophenoxy]acetate
CID 124664790
ethyl 2-[4-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 126359658
2-[(5E)-5-[[3-ethoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 124665851
methyl 2-[4-[(E)-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 126280891
methyl 2-[4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 126013646
2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 4579043
N-(4-chlorophenyl)-2-[(5E)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126173802
2-[(5Z)-5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide
CID 126280373
2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 126163876
2-[(5E)-5-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126243930
N-(4-chlorophenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126169626

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate?
The IUPAC name of methyl 2-[4-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate (CID 124664870) is methyl 2-[4-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate is CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)ccc1OCC(=O)OC.
What is the InChIKey of methyl 2-[4-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate?
The InChIKey is AIGBOQPCNHSGHY-XDHOZWIPSA-N. The full InChI is InChI=1S/C23H22N2O7S/c1-3-31-18-11-15(9-10-17(18)32-14-21(27)30-2)12-19-22(28)25(23(29)33-19)13-20(26)24-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H,24,26)/b19-12+.
What are the key properties of methyl 2-[4-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate?
methyl 2-[4-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate has a molecular weight of 470.50 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate is sourced from PubChem (CID 124664870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).