ContaminantDB: (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl chloride

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:04:13 UTC

Update Date

2016-11-09 01:22:45 UTC

Accession Number

CHEM042667

Identification

Common Name

(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl chloride

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

C₆H₆ClN₃O₂S

Average Molecular Mass

219.640 g/mol

Monoisotopic Mass

218.987 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2Z)-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl chloride

Traditional Name

(2Z)-(2-imino-3H-1,3-thiazol-4-yl)(methoxyimino)acetyl chloride

SMILES

CO\N=C(/C(Cl)=O)C1=CSC(=N)N1

InChI Identifier

InChI=1S/C6H6ClN3O2S/c1-12-10-4(5(7)11)3-2-13-6(8)9-3/h2H,1H3,(H2,8,9)/b10-4-

InChI Key

QKHSVCVOAOCXSN-WMZJFQQLSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

2,4-disubstituted thiazoles

Alternative Parents

Substituents

2,4-disubstituted 1,3-thiazole
1,3-thiazol-2-amine
Heteroaromatic compound
Azacycle
Acyl halide
Acyl chloride
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.42 g/L	ALOGPS
logP	1.15	ALOGPS
logP	1.33	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	7.96	ChemAxon
pKa (Strongest Basic)	0.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.54 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	62.22 m³·mol⁻¹	ChemAxon
Polarizability	19.47 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-014i-0190000000-85a40a17936979e6ca81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gbi-1960000000-abaa29741c239e44ec75	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ir0-6900000000-51d8036576bac165793a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0390000000-d67418b607ef2dac015e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014r-4960000000-4a1ba8cce4ecf7fc4d7f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-435b329b297185ae532b	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

10131289

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

(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl chloride (CHEM042667)

Structure for CHEM042667: (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl chloride