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

C25H26N2O7S — CID 126280891

IUPACmethyl 2-[4-[(E)-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
SMILESCCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)ccc1OCC(=O)OC
InChIInChI=1S/C25H26N2O7S/c1-5-33-20-11-17(8-9-19(20)34-14-23(29)32-4)12-21-24(30)27(25(31)35-21)13-22(28)26-18-10-15(2)6-7-16(18)3/h6-12H,5,13-14H2,1-4H3,(H,26,28)/b21-12+
InChIKeyXCHRXAWOKHIXAO-CIAFOILYSA-N
MW498.56 g/mol
LogP3.93
Rot. Bonds9

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

methyl 2-[4-[(E)-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate (PubChem CID 126280891) has the molecular formula C25H26N2O7S and a molecular weight of 498.56 g/mol. Its IUPAC name is methyl 2-[4-[(E)-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(E)-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
PubChem CID126280891
Molecular FormulaC25H26N2O7S
Molecular Weight498.56 g/mol
Exact Mass498.15
IUPAC Namemethyl 2-[4-[(E)-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
SMILESCCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)ccc1OCC(=O)OC
InChIInChI=1S/C25H26N2O7S/c1-5-33-20-11-17(8-9-19(20)34-14-23(29)32-4)12-21-24(30)27(25(31)35-21)13-22(28)26-18-10-15(2)6-7-16(18)3/h6-12H,5,13-14H2,1-4H3,(H,26,28)/b21-12+
InChIKeyXCHRXAWOKHIXAO-CIAFOILYSA-N
XLogP3.93
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 53.93
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

2-[(5Z)-5-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide
CID 126352271
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
N-(2,4-dimethylphenyl)-2-[(5Z)-5-[[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126185325
2-[(5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide
CID 126349591
methyl 2-[4-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 124664870
2-[(5E)-5-[[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide
CID 126281160
N-(2,4-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126184863
N-(2,4-dimethylphenyl)-2-[(5Z)-5-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126361865
N-(3,5-dimethylphenyl)-2-[(5Z)-5-[[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126277545
N-(2,5-dimethylphenyl)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126279535
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-[(5Z)-5-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
CID 126363649

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(E)-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate?
The IUPAC name of 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) is methyl 2-[4-[(E)-[3-[2-(2,5-dimethylanilino)-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-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(E)-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate is CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)ccc1OCC(=O)OC.
What is the InChIKey of methyl 2-[4-[(E)-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate?
The InChIKey is XCHRXAWOKHIXAO-CIAFOILYSA-N. The full InChI is InChI=1S/C25H26N2O7S/c1-5-33-20-11-17(8-9-19(20)34-14-23(29)32-4)12-21-24(30)27(25(31)35-21)13-22(28)26-18-10-15(2)6-7-16(18)3/h6-12H,5,13-14H2,1-4H3,(H,26,28)/b21-12+.
What are the key properties of methyl 2-[4-[(E)-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate?
methyl 2-[4-[(E)-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate has a molecular weight of 498.56 g/mol, XLogP of 3.93, 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-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate is sourced from PubChem (CID 126280891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).