2-hydroxy-5-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoyl]oxyacetyl]amino]benzoic acid

C21H18N2O8S — CID 18893723

IUPAC2-hydroxy-5-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoyl]oxyacetyl]amino]benzoic acid
SMILESCN1C(=O)CC(Sc2ccccc2C(=O)OCC(=O)Nc2ccc(O)c(C(=O)O)c2)C1=O
InChIInChI=1S/C21H18N2O8S/c1-23-18(26)9-16(19(23)27)32-15-5-3-2-4-12(15)21(30)31-10-17(25)22-11-6-7-14(24)13(8-11)20(28)29/h2-8,16,24H,9-10H2,1H3,(H,22,25)(H,28,29)
InChIKeyANDCINBGKBIFFM-UHFFFAOYSA-N
MW458.45 g/mol
LogP1.74
Rot. Bonds7

About 2-hydroxy-5-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoyl]oxyacetyl]amino]benzoic acid

2-hydroxy-5-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoyl]oxyacetyl]amino]benzoic acid (PubChem CID 18893723) has the molecular formula C21H18N2O8S and a molecular weight of 458.45 g/mol. Its IUPAC name is 2-hydroxy-5-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoyl]oxyacetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoyl]oxyacetyl]amino]benzoic acid
PubChem CID18893723
Molecular FormulaC21H18N2O8S
Molecular Weight458.45 g/mol
Exact Mass458.08
IUPAC Name2-hydroxy-5-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoyl]oxyacetyl]amino]benzoic acid
SMILESCN1C(=O)CC(Sc2ccccc2C(=O)OCC(=O)Nc2ccc(O)c(C(=O)O)c2)C1=O
InChIInChI=1S/C21H18N2O8S/c1-23-18(26)9-16(19(23)27)32-15-5-3-2-4-12(15)21(30)31-10-17(25)22-11-6-7-14(24)13(8-11)20(28)29/h2-8,16,24H,9-10H2,1H3,(H,22,25)(H,28,29)
InChIKeyANDCINBGKBIFFM-UHFFFAOYSA-N
XLogP1.74
TPSA150.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoyl]oxyacetyl]amino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoyl]oxyacetyl]amino]benzoic acid (CID 18893723) is 2-hydroxy-5-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoyl]oxyacetyl]amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoyl]oxyacetyl]amino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoyl]oxyacetyl]amino]benzoic acid is CN1C(=O)CC(Sc2ccccc2C(=O)OCC(=O)Nc2ccc(O)c(C(=O)O)c2)C1=O.
What is the InChIKey of 2-hydroxy-5-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoyl]oxyacetyl]amino]benzoic acid?
The InChIKey is ANDCINBGKBIFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O8S/c1-23-18(26)9-16(19(23)27)32-15-5-3-2-4-12(15)21(30)31-10-17(25)22-11-6-7-14(24)13(8-11)20(28)29/h2-8,16,24H,9-10H2,1H3,(H,22,25)(H,28,29).
What are the key properties of 2-hydroxy-5-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoyl]oxyacetyl]amino]benzoic acid?
2-hydroxy-5-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoyl]oxyacetyl]amino]benzoic acid has a molecular weight of 458.45 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoyl]oxyacetyl]amino]benzoic acid is sourced from PubChem (CID 18893723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).