ContaminantDB: N-(5-(bis(2-methoxyethyl)amino)-2-((5-nitro-2,1-benzisothiazol-3-yl)azo)phenylacetamide

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:33:36 UTC

Update Date

2016-11-09 01:23:12 UTC

Accession Number

CHEM044772

Identification

Common Name

N-(5-(bis(2-methoxyethyl)amino)-2-((5-nitro-2,1-benzisothiazol-3-yl)azo)phenylacetamide

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄N₆O₅S

Average Molecular Mass

472.520 g/mol

Monoisotopic Mass

472.153 g/mol

CAS Registry Number

105076-77-5

IUPAC Name

N-{5-[bis(2-methoxyethyl)amino]-2-[2-(5-nitro-2,1-benzothiazol-3-yl)diazen-1-yl]phenyl}ethanimidic acid

Traditional Name

N-{5-[bis(2-methoxyethyl)amino]-2-[2-(5-nitro-2,1-benzothiazol-3-yl)diazen-1-yl]phenyl}ethanimidic acid

SMILES

COCCN(CCOC)C1=CC(N=C(C)O)=C(C=C1)N=NC1=C2C=C(C=CC2=NS1)N(=O)=O

InChI Identifier

InChI=1S/C21H24N6O5S/c1-14(28)22-20-13-15(26(8-10-31-2)9-11-32-3)4-7-19(20)23-24-21-17-12-16(27(29)30)5-6-18(17)25-33-21/h4-7,12-13H,8-11H2,1-3H3,(H,22,28)

InChI Key

QBCBEQSWSOZGPB-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
Nitroaromatic compound
Tertiary aliphatic/aromatic amine
N-arylamide
Dialkylarylamine
Aniline or substituted anilines
Azole
Thiazole
Heteroaromatic compound
Acetamide
Amino acid or derivatives
Azo compound
Carboxamide group
C-nitro compound
Secondary carboxylic acid amide
Tertiary amine
Organic nitro compound
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Dialkyl ether
Ether
Organic oxoazanium
Organic nitrogen compound
Organic zwitterion
Carbonyl group
Organonitrogen compound
Organooxygen compound
Amine
Organopnictogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	0.014 g/L	ALOGPS
logP	4.26	ALOGPS
logP	4.81	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	4.86	ChemAxon
pKa (Strongest Basic)	0.29	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	137.72 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	131.01 m³·mol⁻¹	ChemAxon
Polarizability	49.6 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0fk9-0000900000-69113d48667be3e86854	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0200-1001900000-2bca740a9bc79ace4f19	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kb-3910000000-37beaa715f3238dd7f32	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00fr-0010900000-4a35b5ff3e4f67c9a218	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0003900000-79221d059bc9ecc4d835	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-07vi-1961000000-0d18b3c9f5542d2ecaf2	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

13643261

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

N-(5-(bis(2-methoxyethyl)amino)-2-((5-nitro-2,1-benzisothiazol-3-yl)azo)phenylacetamide (CHEM044772)

Structure for CHEM044772: N-(5-(bis(2-methoxyethyl)amino)-2-((5-nitro-2,1-benzisothiazol-3-yl)azo)phenylacetamide