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

C19H16N2O6S — CID 43863921

IUPAC2-[[2-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
SMILESCOc1ccc(N2C(=O)SC(CC(=O)Nc3ccccc3C(=O)O)C2=O)cc1
InChIInChI=1S/C19H16N2O6S/c1-27-12-8-6-11(7-9-12)21-17(23)15(28-19(21)26)10-16(22)20-14-5-3-2-4-13(14)18(24)25/h2-9,15H,10H2,1H3,(H,20,22)(H,24,25)
InChIKeyDENBTKHMWLHJJH-UHFFFAOYSA-N
MW400.41 g/mol
LogP2.99
Rot. Bonds6

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

2-[[2-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (PubChem CID 43863921) has the molecular formula C19H16N2O6S and a molecular weight of 400.41 g/mol. Its IUPAC name is 2-[[2-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
PubChem CID43863921
Molecular FormulaC19H16N2O6S
Molecular Weight400.41 g/mol
Exact Mass400.07
IUPAC Name2-[[2-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
SMILESCOc1ccc(N2C(=O)SC(CC(=O)Nc3ccccc3C(=O)O)C2=O)cc1
InChIInChI=1S/C19H16N2O6S/c1-27-12-8-6-11(7-9-12)21-17(23)15(28-19(21)26)10-16(22)20-14-5-3-2-4-13(14)18(24)25/h2-9,15H,10H2,1H3,(H,20,22)(H,24,25)
InChIKeyDENBTKHMWLHJJH-UHFFFAOYSA-N
XLogP2.99
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.99
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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (CID 43863921) is 2-[[2-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is COc1ccc(N2C(=O)SC(CC(=O)Nc3ccccc3C(=O)O)C2=O)cc1.
What is the InChIKey of 2-[[2-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The InChIKey is DENBTKHMWLHJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6S/c1-27-12-8-6-11(7-9-12)21-17(23)15(28-19(21)26)10-16(22)20-14-5-3-2-4-13(14)18(24)25/h2-9,15H,10H2,1H3,(H,20,22)(H,24,25).
What are the key properties of 2-[[2-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
2-[[2-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid has a molecular weight of 400.41 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 43863921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).