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

C18H13FN2O6S — CID 43863951

IUPAC4-[[2-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]-2-hydroxybenzoic acid
SMILESO=C(CC1SC(=O)N(c2ccc(F)cc2)C1=O)Nc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C18H13FN2O6S/c19-9-1-4-11(5-2-9)21-16(24)14(28-18(21)27)8-15(23)20-10-3-6-12(17(25)26)13(22)7-10/h1-7,14,22H,8H2,(H,20,23)(H,25,26)
InChIKeyUAXYBHWZIAWMFJ-UHFFFAOYSA-N
MW404.38 g/mol
LogP2.83
Rot. Bonds5

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

4-[[2-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]-2-hydroxybenzoic acid (PubChem CID 43863951) has the molecular formula C18H13FN2O6S and a molecular weight of 404.38 g/mol. Its IUPAC name is 4-[[2-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[2-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]-2-hydroxybenzoic acid
PubChem CID43863951
Molecular FormulaC18H13FN2O6S
Molecular Weight404.38 g/mol
Exact Mass404.05
IUPAC Name4-[[2-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]-2-hydroxybenzoic acid
SMILESO=C(CC1SC(=O)N(c2ccc(F)cc2)C1=O)Nc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C18H13FN2O6S/c19-9-1-4-11(5-2-9)21-16(24)14(28-18(21)27)8-15(23)20-10-3-6-12(17(25)26)13(22)7-10/h1-7,14,22H,8H2,(H,20,23)(H,25,26)
InChIKeyUAXYBHWZIAWMFJ-UHFFFAOYSA-N
XLogP2.83
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 52.83
H-Bond Donors ≤ 53
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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Related Compounds

2-hydroxy-4-[[2-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863717
2-hydroxy-4-[[2-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863903
2-hydroxy-5-[[2-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863925
2-hydroxy-4-[[2-(3-oxo-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl)acetyl]amino]benzoic acid
CID 43826898
2-[[2-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid
CID 43863974
2-[(5S)-3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
CID 42426615
2-[[2-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid
CID 43863998
5-[[2-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzene-1,3-dicarboxylic acid
CID 43863826
N-(2-hydroxy-5-methylphenyl)-2-[3-(4-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetamide
CID 43864102
2-[[2-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863921
2-[(5R)-3-(4-ethylphenyl)-2-imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
CID 99806121
5-hydroxy-2-[[2-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863900

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[2-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]-2-hydroxybenzoic acid (CID 43863951) is 4-[[2-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[2-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[2-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]-2-hydroxybenzoic acid is O=C(CC1SC(=O)N(c2ccc(F)cc2)C1=O)Nc1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 4-[[2-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]-2-hydroxybenzoic acid?
The InChIKey is UAXYBHWZIAWMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O6S/c19-9-1-4-11(5-2-9)21-16(24)14(28-18(21)27)8-15(23)20-10-3-6-12(17(25)26)13(22)7-10/h1-7,14,22H,8H2,(H,20,23)(H,25,26).
What are the key properties of 4-[[2-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]-2-hydroxybenzoic acid?
4-[[2-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]-2-hydroxybenzoic acid has a molecular weight of 404.38 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 43863951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).