2-[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid

C23H23NO5S2 — CID 43862923

IUPAC2-[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid
SMILESCCC(Oc1ccc(/C=C2/SC(=S)N(c3ccc(C)cc3C)C2=O)cc1OC)C(=O)O
InChIInChI=1S/C23H23NO5S2/c1-5-17(22(26)27)29-18-9-7-15(11-19(18)28-4)12-20-21(25)24(23(30)31-20)16-8-6-13(2)10-14(16)3/h6-12,17H,5H2,1-4H3,(H,26,27)/b20-12+
InChIKeyXEQVZNCEJQGRRT-UDWIEESQSA-N
MW457.57 g/mol
LogP4.96
Rot. Bonds7

About 2-[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid

2-[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid (PubChem CID 43862923) has the molecular formula C23H23NO5S2 and a molecular weight of 457.57 g/mol. Its IUPAC name is 2-[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid.

Molecular Properties

Compound Name2-[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid
PubChem CID43862923
Molecular FormulaC23H23NO5S2
Molecular Weight457.57 g/mol
Exact Mass457.10
IUPAC Name2-[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid
SMILESCCC(Oc1ccc(/C=C2/SC(=S)N(c3ccc(C)cc3C)C2=O)cc1OC)C(=O)O
InChIInChI=1S/C23H23NO5S2/c1-5-17(22(26)27)29-18-9-7-15(11-19(18)28-4)12-20-21(25)24(23(30)31-20)16-8-6-13(2)10-14(16)3/h6-12,17H,5H2,1-4H3,(H,26,27)/b20-12+
InChIKeyXEQVZNCEJQGRRT-UDWIEESQSA-N
XLogP4.96
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862194
(5Z)-3-(2,4-dimethylphenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1386162
2-[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid
CID 43863295
ethyl 2-[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 18774190
2-[4-[(E)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid
CID 43862947
(5E)-3-(2,4-dimethylphenyl)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126332813
ethyl 2-[5-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 126221904
3-(2,4-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1271778
2-[2-methoxy-4-[(E)-[3-[(4-methylphenyl)sulfonylamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862988
2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]butanoic acid
CID 43863000
2-[4-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]butanoic acid
CID 43862956
[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 126345702

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid?
The IUPAC name of 2-[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid (CID 43862923) is 2-[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid.
What is the SMILES notation for 2-[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid?
The canonical SMILES for 2-[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid is CCC(Oc1ccc(/C=C2/SC(=S)N(c3ccc(C)cc3C)C2=O)cc1OC)C(=O)O.
What is the InChIKey of 2-[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid?
The InChIKey is XEQVZNCEJQGRRT-UDWIEESQSA-N. The full InChI is InChI=1S/C23H23NO5S2/c1-5-17(22(26)27)29-18-9-7-15(11-19(18)28-4)12-20-21(25)24(23(30)31-20)16-8-6-13(2)10-14(16)3/h6-12,17H,5H2,1-4H3,(H,26,27)/b20-12+.
What are the key properties of 2-[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid?
2-[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid has a molecular weight of 457.57 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid is sourced from PubChem (CID 43862923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).