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

C20H18N2O6S — CID 43863847

IUPAC2-[[2-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
SMILESCCOc1ccccc1N1C(=O)SC(CC(=O)Nc2ccccc2C(=O)O)C1=O
InChIInChI=1S/C20H18N2O6S/c1-2-28-15-10-6-5-9-14(15)22-18(24)16(29-20(22)27)11-17(23)21-13-8-4-3-7-12(13)19(25)26/h3-10,16H,2,11H2,1H3,(H,21,23)(H,25,26)
InChIKeyKGIFHBFLADZIOU-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.38
Rot. Bonds7

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

2-[[2-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (PubChem CID 43863847) has the molecular formula C20H18N2O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is 2-[[2-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
PubChem CID43863847
Molecular FormulaC20H18N2O6S
Molecular Weight414.44 g/mol
Exact Mass414.09
IUPAC Name2-[[2-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
SMILESCCOc1ccccc1N1C(=O)SC(CC(=O)Nc2ccccc2C(=O)O)C1=O
InChIInChI=1S/C20H18N2O6S/c1-2-28-15-10-6-5-9-14(15)22-18(24)16(29-20(22)27)11-17(23)21-13-8-4-3-7-12(13)19(25)26/h3-10,16H,2,11H2,1H3,(H,21,23)(H,25,26)
InChIKeyKGIFHBFLADZIOU-UHFFFAOYSA-N
XLogP3.38
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-[[2-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid
CID 43863862
2-[[2-[3-(2,5-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863799
2-[[2-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863921
2-[[2-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]-5-hydroxybenzoic acid
CID 43864016
ethyl 2-[[2-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 18892070
N-(4-hydroxyphenyl)-2-[3-(2-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetamide
CID 43863889
2-[(5S)-3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
CID 42426615
5-hydroxy-2-[[2-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863900
2-[[2-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid
CID 43863998
2-(2-ethoxyanilino)benzoic acid
CID 726510
N-(2-ethoxyphenyl)-2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide
CID 93020279
5-[[2-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzene-1,3-dicarboxylic acid
CID 43863826

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (CID 43863847) is 2-[[2-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is CCOc1ccccc1N1C(=O)SC(CC(=O)Nc2ccccc2C(=O)O)C1=O.
What is the InChIKey of 2-[[2-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The InChIKey is KGIFHBFLADZIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6S/c1-2-28-15-10-6-5-9-14(15)22-18(24)16(29-20(22)27)11-17(23)21-13-8-4-3-7-12(13)19(25)26/h3-10,16H,2,11H2,1H3,(H,21,23)(H,25,26).
What are the key properties of 2-[[2-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
2-[[2-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid has a molecular weight of 414.44 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 43863847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).