2-[2-ethoxy-6-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

C23H22N2O7S — CID 126216286

IUPAC2-[2-ethoxy-6-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1OCC(=O)O
InChIInChI=1S/C23H22N2O7S/c1-3-31-17-6-4-5-15(21(17)32-13-20(27)28)11-18-22(29)25(23(30)33-18)12-19(26)24-16-9-7-14(2)8-10-16/h4-11H,3,12-13H2,1-2H3,(H,24,26)(H,27,28)/b18-11-
InChIKeyHZLXALTWUYWAAF-WQRHYEAKSA-N
MW470.50 g/mol
LogP3.53
Rot. Bonds9

About 2-[2-ethoxy-6-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

2-[2-ethoxy-6-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 126216286) has the molecular formula C23H22N2O7S and a molecular weight of 470.50 g/mol. Its IUPAC name is 2-[2-ethoxy-6-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxy-6-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID126216286
Molecular FormulaC23H22N2O7S
Molecular Weight470.50 g/mol
Exact Mass470.11
IUPAC Name2-[2-ethoxy-6-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1OCC(=O)O
InChIInChI=1S/C23H22N2O7S/c1-3-31-17-6-4-5-15(21(17)32-13-20(27)28)11-18-22(29)25(23(30)33-18)12-19(26)24-16-9-7-14(2)8-10-16/h4-11H,3,12-13H2,1-2H3,(H,24,26)(H,27,28)/b18-11-
InChIKeyHZLXALTWUYWAAF-WQRHYEAKSA-N
XLogP3.53
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-[2-ethoxy-6-[[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 4910214
2-[(5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126179066
(2R)-2-[2-methoxy-6-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 126241959
N-(3,5-dimethylphenyl)-2-[(5E)-5-[(2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126365877
2-[(5E)-5-[(2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
CID 126185697
2-[(5E)-5-[(4-ethoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126237889
N-(4-ethoxyphenyl)-2-[(5E)-5-(naphthalen-1-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126160372
N-(2,5-dimethylphenyl)-2-[(5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126355133
2-[2-methoxy-4-[[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 1322530
2-[5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 2908814
N-(3-chloro-4-methoxyphenyl)-2-[5-[(2-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 3923133
2-[2-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 22775929

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-6-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-ethoxy-6-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 126216286) is 2-[2-ethoxy-6-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-ethoxy-6-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-ethoxy-6-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1OCC(=O)O.
What is the InChIKey of 2-[2-ethoxy-6-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is HZLXALTWUYWAAF-WQRHYEAKSA-N. The full InChI is InChI=1S/C23H22N2O7S/c1-3-31-17-6-4-5-15(21(17)32-13-20(27)28)11-18-22(29)25(23(30)33-18)12-19(26)24-16-9-7-14(2)8-10-16/h4-11H,3,12-13H2,1-2H3,(H,24,26)(H,27,28)/b18-11-.
What are the key properties of 2-[2-ethoxy-6-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
2-[2-ethoxy-6-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 470.50 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-6-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126216286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).