ChemFOnt: Showing chemical card for 3-(5-Acetamido-2-hydroxyphenyl)sulfanyl-2-oxopropanoic acid (CFc000234933)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:06:12 UTC

Chemfont ID

CFc000234933

Molecule Identification

Common Name

3-(5-Acetamido-2-hydroxyphenyl)sulfanyl-2-oxopropanoic acid

Definition

3-({2-hydroxy-5-[(1-hydroxyethylidene)amino]phenyl}sulfanyl)-2-oxopropanoic acid belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group. Based on a literature review very few articles have been published on 3-({2-hydroxy-5-[(1-hydroxyethylidene)amino]phenyl}sulfanyl)-2-oxopropanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-({2-hydroxy-5-[(1-hydroxyethylidene)amino]phenyl}sulfanyl)-2-oxopropanoate	Generator
3-({2-hydroxy-5-[(1-hydroxyethylidene)amino]phenyl}sulphanyl)-2-oxopropanoate	Generator
3-({2-hydroxy-5-[(1-hydroxyethylidene)amino]phenyl}sulphanyl)-2-oxopropanoic acid	Generator
3-(5-Acetamido-2-hydroxyphenyl)sulfanyl-2-oxopropanoate	Generator
3-(5-Acetamido-2-hydroxyphenyl)sulphanyl-2-oxopropanoate	Generator
3-(5-Acetamido-2-hydroxyphenyl)sulphanyl-2-oxopropanoic acid	Generator

Chemical Formula

C₁₁H₁₁NO₅S

Average Molecular Weight

269.27

Monoisotopic Molecular Weight

269.035793632

IUPAC Name

3-[(5-acetamido-2-hydroxyphenyl)sulfanyl]-2-oxopropanoic acid

Traditional Name

3-[(5-acetamido-2-hydroxyphenyl)sulfanyl]-2-oxopropanoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)NC1=CC(SCC(=O)C(O)=O)=C(O)C=C1

InChI Identifier

InChI=1S/C11H11NO5S/c1-6(13)12-7-2-3-8(14)10(4-7)18-5-9(15)11(16)17/h2-4,14H,5H2,1H3,(H,12,13)(H,16,17)

InChI Key

HPMHARFPXWIPKY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Acetanilides

Alternative Parents

Substituents

Acetanilide
N-acetylarylamine
Aryl thioether
Thiophenol ether
N-arylamide
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkylarylthioether
Alpha-keto acid
Keto acid
Alpha-hydroxy ketone
Acetamide
Secondary carboxylic acid amide
Carboxamide group
Ketone
Thioether
Sulfenyl compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.32 g/L	ALOGPS
logP	0.88	ALOGPS
logP	0.99	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	2.48	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	103.7 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	67.24 m³·mol⁻¹	ChemAxon
Polarizability	24.81 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0255408

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91072485

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(5-Acetamido-2-hydroxyphenyl)sulfanyl-2-oxopropanoic acid (CFc000234933)

MOL for CFc000234933 (3-(5-Acetamido-2-hydroxyphenyl)sulfanyl-2-oxopropanoic acid)

3D MOL for CFc000234933 (3-(5-Acetamido-2-hydroxyphenyl)sulfanyl-2-oxopropanoic acid)

3D SDF for CFc000234933 (3-(5-Acetamido-2-hydroxyphenyl)sulfanyl-2-oxopropanoic acid)

3D-SDF for CFc000234933 (3-(5-Acetamido-2-hydroxyphenyl)sulfanyl-2-oxopropanoic acid)

PDB for CFc000234933 (3-(5-Acetamido-2-hydroxyphenyl)sulfanyl-2-oxopropanoic acid)

3D PDB for CFc000234933 (3-(5-Acetamido-2-hydroxyphenyl)sulfanyl-2-oxopropanoic acid)

SMILES for CFc000234933 (3-(5-Acetamido-2-hydroxyphenyl)sulfanyl-2-oxopropanoic acid)

INCHI for CFc000234933 (3-(5-Acetamido-2-hydroxyphenyl)sulfanyl-2-oxopropanoic acid)

Structure for CFc000234933 (3-(5-Acetamido-2-hydroxyphenyl)sulfanyl-2-oxopropanoic acid)

3D Structure for CFc000234933 (3-(5-Acetamido-2-hydroxyphenyl)sulfanyl-2-oxopropanoic acid)