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

C21H19NO6S — CID 43863000

IUPAC2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]butanoic acid
SMILESCCC(Oc1ccc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc1OC)C(=O)O
InChIInChI=1S/C21H19NO6S/c1-3-15(20(24)25)28-16-10-9-13(11-17(16)27-2)12-18-19(23)22(21(26)29-18)14-7-5-4-6-8-14/h4-12,15H,3H2,1-2H3,(H,24,25)/b18-12+
InChIKeyXAMLKJMGAUZZSC-LDADJPATSA-N
MW413.45 g/mol
LogP4.18
Rot. Bonds7

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

2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]butanoic acid (PubChem CID 43863000) has the molecular formula C21H19NO6S and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]butanoic acid.

Molecular Properties

Compound Name2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]butanoic acid
PubChem CID43863000
Molecular FormulaC21H19NO6S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Name2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]butanoic acid
SMILESCCC(Oc1ccc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc1OC)C(=O)O
InChIInChI=1S/C21H19NO6S/c1-3-15(20(24)25)28-16-10-9-13(11-17(16)27-2)12-18-19(23)22(21(26)29-18)14-7-5-4-6-8-14/h4-12,15H,3H2,1-2H3,(H,24,25)/b18-12+
InChIKeyXAMLKJMGAUZZSC-LDADJPATSA-N
XLogP4.18
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.18
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

2-[4-[(E)-[3-[4-(diethylamino)phenyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid
CID 43863019
2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
CID 43863162
2-[4-[(E)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid
CID 43862947
ethyl 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 50873189
2-[2-[(E)-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862801
2-[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid
CID 43862923
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1348525
2-[4-[(E)-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862082
2-[4-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]butanoic acid
CID 43862956
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(4-hydroxyphenyl)-1,3-thiazolidine-2,4-dione
CID 2022309
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 2258657
5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 1357254

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]butanoic acid?
The IUPAC name of 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]butanoic acid (CID 43863000) is 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]butanoic acid.
What is the SMILES notation for 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]butanoic acid?
The canonical SMILES for 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]butanoic acid is CCC(Oc1ccc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc1OC)C(=O)O.
What is the InChIKey of 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]butanoic acid?
The InChIKey is XAMLKJMGAUZZSC-LDADJPATSA-N. The full InChI is InChI=1S/C21H19NO6S/c1-3-15(20(24)25)28-16-10-9-13(11-17(16)27-2)12-18-19(23)22(21(26)29-18)14-7-5-4-6-8-14/h4-12,15H,3H2,1-2H3,(H,24,25)/b18-12+.
What are the key properties of 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]butanoic acid?
2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]butanoic acid has a molecular weight of 413.45 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]butanoic acid is sourced from PubChem (CID 43863000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).