ContaminantDB: N-[4-(5-Nitro-2-furyl)-2-thiazolyl]acetamide

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-20 16:13:22 UTC

Update Date

2016-11-09 01:15:19 UTC

Accession Number

CHEM016072

Identification

Common Name

<i>N</i>-[4-(5-Nitro-2-furyl)-2-thiazolyl]acetamide

Class

Small Molecule

Description

Not Available

Contaminant Sources

IARC Carcinogens Group 2B

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Furothiazole	Kegg
N-[4-(5-Nitrofuran-2-yl)-1,3-thiazol-2-yl]ethanimidate	Generator
NFTA	MeSH
N-(4-(5-nitro-2-Furyl)-2-thiazolyl)acetamide	MeSH

Chemical Formula

C₉H₇N₃O₄S

Average Molecular Mass

253.230 g/mol

Monoisotopic Mass

253.016 g/mol

CAS Registry Number

531-82-8

IUPAC Name

N-[4-(5-nitrofuran-2-yl)-1,3-thiazol-2-yl]ethanimidic acid

Traditional Name

N-[4-(5-nitrofuran-2-yl)-1,3-thiazol-2-yl]ethanimidic acid

SMILES

CC(O)=NC1=NC(=CS1)C1=CC=C(O1)N(=O)=O

InChI Identifier

InChI=1S/C9H7N3O4S/c1-5(13)10-9-11-6(4-17-9)7-2-3-8(16-7)12(14)15/h2-4H,1H3,(H,10,11,13)

InChI Key

GYRMPDLIHUXUIG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-acetylarylamines. These are acetamides where one or more amide hydrogens is substituted by an aryl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

N-arylamides

Direct Parent

N-acetylarylamines

Alternative Parents

Substituents

N-acetylarylamine
Nitroaromatic compound
2-nitrofuran
2,4-disubstituted 1,3-thiazole
Azole
Furan
Heteroaromatic compound
Acetamide
Thiazole
Carboxamide group
C-nitro compound
Organic nitro compound
Secondary carboxylic acid amide
Carboxylic acid derivative
Oxacycle
Azacycle
Organic oxoazanium
Organoheterocyclic compound
Organic 1,3-dipolar compound
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organopnictogen compound
Carbonyl group
Organooxygen compound
Organic oxide
Organic oxygen compound
Organic zwitterion
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aromatic amide (CHEBI:82353 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.079 g/L	ALOGPS
logP	1.9	ALOGPS
logP	2.4	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	4.16	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	104.44 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	60.09 m³·mol⁻¹	ChemAxon
Polarizability	23.49 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0090000000-5992500c11068629fb85	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-2190000000-f9edc046b14889c97169	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ox-9100000000-ac89bb34d4f5bf48f6d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-2090000000-5028019cc6c083ab4f6d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-5190000000-308e7348cc8fce7a335e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pi0-9000000000-454b16903ff35f3bdf1b	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

10753

Kegg Compound ID

C19273

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

<i>N</i>-[4-(5-Nitro-2-furyl)-2-thiazolyl]acetamide (CHEM016072)

Structure for CHEM016072: <i>N</i>-[4-(5-Nitro-2-furyl)-2-thiazolyl]acetamide