ChemFOnt: Showing chemical card for {[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acid (CFc000223304)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:44:50 UTC

Chemfont ID

CFc000223304

Molecule Identification

Common Name

{[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acid

Definition

{[5-(5-nitro-2-furyl)-1,3,4-oxadiazol-2-yl]thio}acetic acid belongs to the class of organic compounds known as nitrofurans. Nitrofurans are compounds containing a furan ring which bears a nitro group. Based on a literature review very few articles have been published on {[5-(5-nitro-2-furyl)-1,3,4-oxadiazol-2-yl]thio}acetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[5-(5-nitro-2-furyl)-1,3,4-oxadiazol-2-yl]thio}acetate	Generator
{[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetate	Generator
{[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulphanyl}acetate	Generator
{[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulphanyl}acetic acid	Generator

Chemical Formula

C₈H₅N₃O₆S

Average Molecular Weight

271.207

Monoisotopic Molecular Weight

270.989905597

IUPAC Name

2-{[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid

Traditional Name

\acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CSC1=NN=C(O1)C1=CC=C(O1)[N+]([O-])=O

InChI Identifier

InChI=1S/C8H5N3O6S/c12-6(13)3-18-8-10-9-7(17-8)4-1-2-5(16-4)11(14)15/h1-2H,3H2,(H,12,13)

InChI Key

ITBNJCVIFHSKRL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nitrofurans. Nitrofurans are compounds containing a furan ring which bears a nitro group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furans

Sub Class

Nitrofurans

Direct Parent

Nitrofurans

Alternative Parents

Substituents

2-nitrofuran
Aryl thioether
Nitroaromatic compound
Alkylarylthioether
1,3,4-oxadiazole
Azole
Oxadiazole
Heteroaromatic compound
C-nitro compound
Organic nitro compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Organic oxoazanium
Thioether
Sulfenyl compound
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Organooxygen compound
Organosulfur compound
Organic oxide
Hydrocarbon derivative
Organic zwitterion
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:43741 )
furans (CHEBI:43741 )
1,3,4-oxadiazole (CHEBI:43741 )

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	0.17 g/L	ALOGPS
logP	0.66	ALOGPS
logP	0.55	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.11	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	135.18 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	69.52 m³·mol⁻¹	ChemAxon
Polarizability	22.99 Å³	ChemAxon
Number of Rings	2	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

HMDB0243768

DrugBank ID

DB08098

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2095728

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2817424

PDB ID

Not Available

ChEBI ID

43741

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for {[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acid (CFc000223304)

MOL for CFc000223304 ({[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acid)

3D MOL for CFc000223304 ({[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acid)

3D SDF for CFc000223304 ({[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acid)

3D-SDF for CFc000223304 ({[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acid)

PDB for CFc000223304 ({[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acid)

3D PDB for CFc000223304 ({[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acid)

SMILES for CFc000223304 ({[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acid)

INCHI for CFc000223304 ({[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acid)

Structure for CFc000223304 ({[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acid)

3D Structure for CFc000223304 ({[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acid)