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

C19H16N2O7S — CID 43863903

IUPAC2-hydroxy-4-[[2-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
SMILESCOc1cccc(N2C(=O)SC(CC(=O)Nc3ccc(C(=O)O)c(O)c3)C2=O)c1
InChIInChI=1S/C19H16N2O7S/c1-28-12-4-2-3-11(8-12)21-17(24)15(29-19(21)27)9-16(23)20-10-5-6-13(18(25)26)14(22)7-10/h2-8,15,22H,9H2,1H3,(H,20,23)(H,25,26)
InChIKeyUXOKIUMGILMZTR-UHFFFAOYSA-N
MW416.41 g/mol
LogP2.70
Rot. Bonds6

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

2-hydroxy-4-[[2-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (PubChem CID 43863903) has the molecular formula C19H16N2O7S and a molecular weight of 416.41 g/mol. Its IUPAC name is 2-hydroxy-4-[[2-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[[2-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
PubChem CID43863903
Molecular FormulaC19H16N2O7S
Molecular Weight416.41 g/mol
Exact Mass416.07
IUPAC Name2-hydroxy-4-[[2-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
SMILESCOc1cccc(N2C(=O)SC(CC(=O)Nc3ccc(C(=O)O)c(O)c3)C2=O)c1
InChIInChI=1S/C19H16N2O7S/c1-28-12-4-2-3-11(8-12)21-17(24)15(29-19(21)27)9-16(23)20-10-5-6-13(18(25)26)14(22)7-10/h2-8,15,22H,9H2,1H3,(H,20,23)(H,25,26)
InChIKeyUXOKIUMGILMZTR-UHFFFAOYSA-N
XLogP2.70
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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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-hydroxy-4-[[2-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863717
2-hydroxy-5-[[2-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863925
4-[[2-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]-2-hydroxybenzoic acid
CID 43863951
2-[[2-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863921
2-hydroxy-4-[[2-(3-oxo-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl)acetyl]amino]benzoic acid
CID 43826898
2-[4-[[2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl]acetic acid
CID 43864045
N-(4-hydroxyphenyl)-2-[3-(2-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetamide
CID 43863889
5-[[2-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzene-1,3-dicarboxylic acid
CID 43863826
2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-N-(3-methoxyphenyl)acetamide
CID 18891962
2-hydroxy-4-[[2-[(5E)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 56730704
2-[[2-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]-5-hydroxybenzoic acid
CID 43864016

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[2-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The IUPAC name of 2-hydroxy-4-[[2-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (CID 43863903) is 2-hydroxy-4-[[2-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[[2-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[[2-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is COc1cccc(N2C(=O)SC(CC(=O)Nc3ccc(C(=O)O)c(O)c3)C2=O)c1.
What is the InChIKey of 2-hydroxy-4-[[2-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The InChIKey is UXOKIUMGILMZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O7S/c1-28-12-4-2-3-11(8-12)21-17(24)15(29-19(21)27)9-16(23)20-10-5-6-13(18(25)26)14(22)7-10/h2-8,15,22H,9H2,1H3,(H,20,23)(H,25,26).
What are the key properties of 2-hydroxy-4-[[2-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
2-hydroxy-4-[[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 2-hydroxy-4-[[2-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 43863903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).