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

C20H18N2O5S — CID 43863799

IUPAC2-[[2-[3-(2,5-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
SMILESCc1ccc(C)c(N2C(=O)SC(CC(=O)Nc3ccccc3C(=O)O)C2=O)c1
InChIInChI=1S/C20H18N2O5S/c1-11-7-8-12(2)15(9-11)22-18(24)16(28-20(22)27)10-17(23)21-14-6-4-3-5-13(14)19(25)26/h3-9,16H,10H2,1-2H3,(H,21,23)(H,25,26)
InChIKeyLAQJYYGUZVBAOQ-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.60
Rot. Bonds5

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

2-[[2-[3-(2,5-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (PubChem CID 43863799) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-[[2-[3-(2,5-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[3-(2,5-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
PubChem CID43863799
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Name2-[[2-[3-(2,5-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
SMILESCc1ccc(C)c(N2C(=O)SC(CC(=O)Nc3ccccc3C(=O)O)C2=O)c1
InChIInChI=1S/C20H18N2O5S/c1-11-7-8-12(2)15(9-11)22-18(24)16(28-20(22)27)10-17(23)21-14-6-4-3-5-13(14)19(25)26/h3-9,16H,10H2,1-2H3,(H,21,23)(H,25,26)
InChIKeyLAQJYYGUZVBAOQ-UHFFFAOYSA-N
XLogP3.60
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[2-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863847
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
N-(2-hydroxy-5-methylphenyl)-2-[3-(4-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetamide
CID 43864102
N-(2-methylphenyl)-2-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide
CID 18892076
2-hydroxy-4-[[2-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863717
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
ethyl 2-[[2-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 18892103
2-[[2-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid
CID 43863974
2-[(5R)-2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
CID 7358056
2-[(5S)-3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
CID 42426615

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(2,5-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[3-(2,5-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (CID 43863799) is 2-[[2-[3-(2,5-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[3-(2,5-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[3-(2,5-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is Cc1ccc(C)c(N2C(=O)SC(CC(=O)Nc3ccccc3C(=O)O)C2=O)c1.
What is the InChIKey of 2-[[2-[3-(2,5-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The InChIKey is LAQJYYGUZVBAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-11-7-8-12(2)15(9-11)22-18(24)16(28-20(22)27)10-17(23)21-14-6-4-3-5-13(14)19(25)26/h3-9,16H,10H2,1-2H3,(H,21,23)(H,25,26).
What are the key properties of 2-[[2-[3-(2,5-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
2-[[2-[3-(2,5-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid has a molecular weight of 398.44 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(2,5-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 43863799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).