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

C19H16N2O7S — CID 43863900

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

5-hydroxy-2-[[2-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (PubChem CID 43863900) has the molecular formula C19H16N2O7S and a molecular weight of 416.41 g/mol. Its IUPAC name is 5-hydroxy-2-[[2-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 5-hydroxy-2-[[2-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
• PubChem CID: 43863900
• Molecular Formula: C19H16N2O7S
• Molecular Weight: 416.41 g/mol
• Exact Mass: 416.07
• IUPAC Name: 5-hydroxy-2-[[2-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
• SMILES: COc1cccc(N2C(=O)SC(CC(=O)Nc3ccc(O)cc3C(=O)O)C2=O)c1
• InChI: InChI=1S/C19H16N2O7S/c1-28-12-4-2-3-10(7-12)21-17(24)15(29-19(21)27)9-16(23)20-14-6-5-11(22)8-13(14)18(25)26/h2-8,15,22H,9H2,1H3,(H,20,23)(H,25,26)
• InChIKey: CNLMWVZDNBARTA-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 133.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.41
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[[2-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?

The IUPAC name of 5-hydroxy-2-[[2-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (CID 43863900) is 5-hydroxy-2-[[2-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.

What is the SMILES notation for 5-hydroxy-2-[[2-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?

The canonical SMILES for 5-hydroxy-2-[[2-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is COc1cccc(N2C(=O)SC(CC(=O)Nc3ccc(O)cc3C(=O)O)C2=O)c1.

What is the InChIKey of 5-hydroxy-2-[[2-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?

The InChIKey is CNLMWVZDNBARTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O7S/c1-28-12-4-2-3-10(7-12)21-17(24)15(29-19(21)27)9-16(23)20-14-6-5-11(22)8-13(14)18(25)26/h2-8,15,22H,9H2,1H3,(H,20,23)(H,25,26).

What are the key properties of 5-hydroxy-2-[[2-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?

5-hydroxy-2-[[2-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid has a molecular weight of 416.41 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-2-[[2-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 43863900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).