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

C22H21NO7S — CID 27418580

IUPAC3-[4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
SMILESCCOc1ccccc1N1C(=O)S/C(=C/c2ccc(OCCC(=O)O)c(OC)c2)C1=O
InChIInChI=1S/C22H21NO7S/c1-3-29-16-7-5-4-6-15(16)23-21(26)19(31-22(23)27)13-14-8-9-17(18(12-14)28-2)30-11-10-20(24)25/h4-9,12-13H,3,10-11H2,1-2H3,(H,24,25)/b19-13+
InChIKeyJFRWFLDHLKWBPB-CPNJWEJPSA-N
MW443.48 g/mol
LogP4.19
Rot. Bonds9

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

3-[4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid (PubChem CID 27418580) has the molecular formula C22H21NO7S and a molecular weight of 443.48 g/mol. Its IUPAC name is 3-[4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
PubChem CID27418580
Molecular FormulaC22H21NO7S
Molecular Weight443.48 g/mol
Exact Mass443.10
IUPAC Name3-[4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
SMILESCCOc1ccccc1N1C(=O)S/C(=C/c2ccc(OCCC(=O)O)c(OC)c2)C1=O
InChIInChI=1S/C22H21NO7S/c1-3-29-16-7-5-4-6-15(16)23-21(26)19(31-22(23)27)13-14-8-9-17(18(12-14)28-2)30-11-10-20(24)25/h4-9,12-13H,3,10-11H2,1-2H3,(H,24,25)/b19-13+
InChIKeyJFRWFLDHLKWBPB-CPNJWEJPSA-N
XLogP4.19
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.19
H-Bond Donors ≤ 51
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

3-[4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27413373
3-[4-[(E)-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 27418596
(5Z)-3-(2-ethoxyphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18837520
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18837482
2-[2-ethoxy-4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43863380
(5Z)-3-(2-methoxyphenyl)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126079101
2-[2-ethoxy-4-[(E)-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27421515
3-[4-[(E)-[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 27418389
(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-1,3-thiazolidine-2,4-dione
CID 18836892
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(2-ethoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18837461
(5Z)-3-(2-ethoxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18837460
3-[4-[(E)-[3-(4-butan-2-ylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid
CID 43863630

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?
The IUPAC name of 3-[4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid (CID 27418580) is 3-[4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid.
What is the SMILES notation for 3-[4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?
The canonical SMILES for 3-[4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid is CCOc1ccccc1N1C(=O)S/C(=C/c2ccc(OCCC(=O)O)c(OC)c2)C1=O.
What is the InChIKey of 3-[4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?
The InChIKey is JFRWFLDHLKWBPB-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H21NO7S/c1-3-29-16-7-5-4-6-15(16)23-21(26)19(31-22(23)27)13-14-8-9-17(18(12-14)28-2)30-11-10-20(24)25/h4-9,12-13H,3,10-11H2,1-2H3,(H,24,25)/b19-13+.
What are the key properties of 3-[4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?
3-[4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid has a molecular weight of 443.48 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 27418580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).