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

C20H18N2O6S — CID 43864016

IUPAC2-[[2-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]-5-hydroxybenzoic acid
SMILESCCc1ccccc1N1C(=O)SC(CC(=O)Nc2ccc(O)cc2C(=O)O)C1=O
InChIInChI=1S/C20H18N2O6S/c1-2-11-5-3-4-6-15(11)22-18(25)16(29-20(22)28)10-17(24)21-14-8-7-12(23)9-13(14)19(26)27/h3-9,16,23H,2,10H2,1H3,(H,21,24)(H,26,27)
InChIKeyYNBUKFDWQFNWJP-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.25
Rot. Bonds6

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

2-[[2-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]-5-hydroxybenzoic acid (PubChem CID 43864016) has the molecular formula C20H18N2O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is 2-[[2-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[[2-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]-5-hydroxybenzoic acid
PubChem CID43864016
Molecular FormulaC20H18N2O6S
Molecular Weight414.44 g/mol
Exact Mass414.09
IUPAC Name2-[[2-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]-5-hydroxybenzoic acid
SMILESCCc1ccccc1N1C(=O)SC(CC(=O)Nc2ccc(O)cc2C(=O)O)C1=O
InChIInChI=1S/C20H18N2O6S/c1-2-11-5-3-4-6-15(11)22-18(25)16(29-20(22)28)10-17(24)21-14-8-7-12(23)9-13(14)19(26)27/h3-9,16,23H,2,10H2,1H3,(H,21,24)(H,26,27)
InChIKeyYNBUKFDWQFNWJP-UHFFFAOYSA-N
XLogP3.25
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-2-[[2-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863900
2-[[2-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863847
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-(2,4-dioxo-1,3-thiazolidin-5-yl)acetyl]amino]-5-hydroxybenzoic acid
CID 4970447
N-(4-hydroxyphenyl)-2-[3-(2-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetamide
CID 43863889
2-[[2-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid
CID 43863998
5-hydroxy-2-[[2-(2-methylphenyl)acetyl]amino]benzoic acid
CID 61406202
N-(2-hydroxy-5-methylphenyl)-2-[3-(4-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetamide
CID 43864102
2-hydroxy-4-[[2-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863903
2-[[2-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid
CID 43863974
2-hydroxy-4-[[2-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863717

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]-5-hydroxybenzoic acid?
The IUPAC name of 2-[[2-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]-5-hydroxybenzoic acid (CID 43864016) is 2-[[2-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]-5-hydroxybenzoic acid.
What is the SMILES notation for 2-[[2-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]-5-hydroxybenzoic acid?
The canonical SMILES for 2-[[2-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]-5-hydroxybenzoic acid is CCc1ccccc1N1C(=O)SC(CC(=O)Nc2ccc(O)cc2C(=O)O)C1=O.
What is the InChIKey of 2-[[2-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]-5-hydroxybenzoic acid?
The InChIKey is YNBUKFDWQFNWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6S/c1-2-11-5-3-4-6-15(11)22-18(25)16(29-20(22)28)10-17(24)21-14-8-7-12(23)9-13(14)19(26)27/h3-9,16,23H,2,10H2,1H3,(H,21,24)(H,26,27).
What are the key properties of 2-[[2-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]-5-hydroxybenzoic acid?
2-[[2-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]-5-hydroxybenzoic acid has a molecular weight of 414.44 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]-5-hydroxybenzoic acid is sourced from PubChem (CID 43864016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).