ethyl 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate

C21H19NO6S — CID 50873189

IUPACethyl 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc1OC
InChIInChI=1S/C21H19NO6S/c1-3-27-19(23)13-28-16-10-9-14(11-17(16)26-2)12-18-20(24)22(21(25)29-18)15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3/b18-12+
InChIKeyOLNBQOYSWYBQQY-LDADJPATSA-N
MW413.45 g/mol
LogP3.88
Rot. Bonds7

About ethyl 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate

ethyl 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate (PubChem CID 50873189) has the molecular formula C21H19NO6S and a molecular weight of 413.45 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
PubChem CID50873189
Molecular FormulaC21H19NO6S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Nameethyl 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc1OC
InChIInChI=1S/C21H19NO6S/c1-3-27-19(23)13-28-16-10-9-14(11-17(16)26-2)12-18-20(24)22(21(25)29-18)15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3/b18-12+
InChIKeyOLNBQOYSWYBQQY-LDADJPATSA-N
XLogP3.88
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[4-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 1231666
2-[2-methoxy-4-[(E)-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 6198800
methyl 2-[(5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1311782
2-[4-[(E)-[3-(3,4-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 27420973
2-[4-[(E)-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 27420992
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(4-hydroxyphenyl)-1,3-thiazolidine-2,4-dione
CID 2022309
ethyl 2-[4-[(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 2927365
2-[4-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 1231608
2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
CID 43863162
2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]butanoic acid
CID 43863000
(5E)-5-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 50873172
ethyl 2-[2-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 50873312

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate (CID 50873189) is ethyl 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate is CCOC(=O)COc1ccc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc1OC.
What is the InChIKey of ethyl 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate?
The InChIKey is OLNBQOYSWYBQQY-LDADJPATSA-N. The full InChI is InChI=1S/C21H19NO6S/c1-3-27-19(23)13-28-16-10-9-14(11-17(16)26-2)12-18-20(24)22(21(25)29-18)15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3/b18-12+.
What are the key properties of ethyl 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate?
ethyl 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate has a molecular weight of 413.45 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 50873189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).