ContaminantDB: 2-(2-Formylhydrazino)-4-(5-nitro-2-furyl)thiazole

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

Record Information

Version

1.0

Creation Date

2016-05-20 16:15:22 UTC

Update Date

2016-11-09 01:15:20 UTC

Accession Number

CHEM016116

Identification

Common Name

2-(2-Formylhydrazino)-4-(5-nitro-2-furyl)thiazole

Class

Small Molecule

Description

Contaminant Sources

IARC Carcinogens Group 2B

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
2-(2-Formylhydrazino)-4-(5-nitro-2-furyl)thiazole	Kegg
Nefurthiazole	MeSH
2-(4-(5-Nitro-2-furyl)-2-thiazolyl)formic acid hydrazide	MeSH
2-FNT	MeSH

Chemical Formula

C₈H₆N₄O₄S

Average Molecular Mass

254.220 g/mol

Monoisotopic Mass

254.011 g/mol

CAS Registry Number

3570-75-0

IUPAC Name

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

Traditional Name

nefurthiazole

SMILES

OC=NNC1=NC(=CS1)C1=CC=C(O1)N(=O)=O

InChI Identifier

InChI=1S/C8H6N4O4S/c13-4-9-11-8-10-5(3-17-8)6-1-2-7(16-6)12(14)15/h1-4H,(H,9,13)(H,10,11)

InChI Key

DUWYZHLZDVCZIO-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

Nitroaromatic compound
2-nitrofuran
2,4-disubstituted 1,3-thiazole
Azole
Thiazole
Heteroaromatic compound
Carboxylic acid hydrazide
C-nitro compound
Organic nitro compound
Oxacycle
Azacycle
Carboxylic acid derivative
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organonitrogen compound
Carbonyl group
Organopnictogen compound
Organooxygen compound
Organic oxide
Organic zwitterion
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:82328 )
furans (CHEBI:82328 )

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	0.12 g/L	ALOGPS
logP	2.1	ALOGPS
logP	1.85	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	3.31	ChemAxon
pKa (Strongest Basic)	1.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	116.47 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	58.59 m³·mol⁻¹	ChemAxon
Polarizability	22.88 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	splash10-0a4i-3090000000-7c9715383b229a8739a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052b-5090000000-52bcf47dc977154fc1ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9000000000-09eb269405cff85b054f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ufr-7090000000-04e40d1f43e68ed49ba9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pbc-9040000000-2370a507691d10571d20	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fr-9000000000-dbbf6c120a6afc4f210b	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

3607071

Kegg Compound ID

C19240

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2-(2-Formylhydrazino)-4-(5-nitro-2-furyl)thiazole (CHEM016116)

Structure for CHEM016116: 2-(2-Formylhydrazino)-4-(5-nitro-2-furyl)thiazole