5-[[2-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzene-1,3-dicarboxylic acid

C21H18N2O8S — CID 43863826

IUPAC5-[[2-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzene-1,3-dicarboxylic acid
SMILESCCOc1ccc(N2C(=O)SC(CC(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)C2=O)cc1
InChIInChI=1S/C21H18N2O8S/c1-2-31-15-5-3-14(4-6-15)23-18(25)16(32-21(23)30)10-17(24)22-13-8-11(19(26)27)7-12(9-13)20(28)29/h3-9,16H,2,10H2,1H3,(H,22,24)(H,26,27)(H,28,29)
InChIKeyCUUQCYXIXOBZBO-UHFFFAOYSA-N
MW458.45 g/mol
LogP3.08
Rot. Bonds8

About 5-[[2-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzene-1,3-dicarboxylic acid

5-[[2-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 43863826) has the molecular formula C21H18N2O8S and a molecular weight of 458.45 g/mol. Its IUPAC name is 5-[[2-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[2-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzene-1,3-dicarboxylic acid
PubChem CID43863826
Molecular FormulaC21H18N2O8S
Molecular Weight458.45 g/mol
Exact Mass458.08
IUPAC Name5-[[2-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzene-1,3-dicarboxylic acid
SMILESCCOc1ccc(N2C(=O)SC(CC(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)C2=O)cc1
InChIInChI=1S/C21H18N2O8S/c1-2-31-15-5-3-14(4-6-15)23-18(25)16(32-21(23)30)10-17(24)22-13-8-11(19(26)27)7-12(9-13)20(28)29/h3-9,16H,2,10H2,1H3,(H,22,24)(H,26,27)(H,28,29)
InChIKeyCUUQCYXIXOBZBO-UHFFFAOYSA-N
XLogP3.08
TPSA150.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_D(3)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]-N-(3-hydroxypropyl)acetamide
CID 43863835
2-hydroxy-5-[[2-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863925
N-(4-ethoxyphenyl)-2-(2-imino-4-oxo-3-phenyl-1,3-thiazolidin-5-yl)acetamide
CID 3740688
N-(4-ethoxyphenyl)-2-[(5R)-3-(4-ethylphenyl)-2-imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 99806125
2-[[2-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid
CID 43863998
2-hydroxy-4-[[2-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863717
2-[[2-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863921
2-[[2-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid
CID 43863974
4-[[2-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]-2-hydroxybenzoic acid
CID 43863951
N-(2-hydroxyethyl)-2-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetamide
CID 43829116
2-hydroxy-4-[[2-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863903
3,5-bis[(4-ethoxybenzoyl)amino]benzoic acid
CID 1369230

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[2-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzene-1,3-dicarboxylic acid (CID 43863826) is 5-[[2-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[2-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[2-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzene-1,3-dicarboxylic acid is CCOc1ccc(N2C(=O)SC(CC(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)C2=O)cc1.
What is the InChIKey of 5-[[2-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is CUUQCYXIXOBZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O8S/c1-2-31-15-5-3-14(4-6-15)23-18(25)16(32-21(23)30)10-17(24)22-13-8-11(19(26)27)7-12(9-13)20(28)29/h3-9,16H,2,10H2,1H3,(H,22,24)(H,26,27)(H,28,29).
What are the key properties of 5-[[2-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzene-1,3-dicarboxylic acid?
5-[[2-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 458.45 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 43863826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).