ContaminantDB: 4-Thiazoleacetic acid, 2-(formylamino)-a-oxo-

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:36:01 UTC

Update Date

2016-11-09 01:22:51 UTC

Accession Number

CHEM043097

Identification

Common Name

4-Thiazoleacetic acid, 2-(formylamino)-a-oxo-

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{2-[(hydroxymethylidene)amino]-1,3-thiazol-4-yl}-2-oxoacetate	Generator

Chemical Formula

C₆H₄N₂O₄S

Average Molecular Mass

200.170 g/mol

Monoisotopic Mass

199.989 g/mol

CAS Registry Number

64987-06-0

IUPAC Name

2-{2-[(hydroxymethylidene)amino]-1,3-thiazol-4-yl}-2-oxoacetic acid

Traditional Name

{2-[(hydroxymethylidene)amino]-1,3-thiazol-4-yl}(oxo)acetic acid

SMILES

OC=NC1=NC(=CS1)C(=O)C(O)=O

InChI Identifier

InChI=1S/C6H4N2O4S/c9-2-7-6-8-3(1-13-6)4(10)5(11)12/h1-2H,(H,11,12)(H,7,8,9)

InChI Key

JPJMIBGVCGNFQD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

N-arylamides

Direct Parent

N-arylamides

Alternative Parents

Substituents

Aryl ketone
N-arylamide
2,4-disubstituted 1,3-thiazole
Alpha-keto acid
Keto acid
Alpha-hydroxy ketone
Azole
Heteroaromatic compound
Thiazole
Carboxamide group
Secondary carboxylic acid amide
Ketone
Azacycle
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
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	0.57 g/L	ALOGPS
logP	-0.19	ALOGPS
logP	1.14	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	1.16	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	99.85 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	43.69 m³·mol⁻¹	ChemAxon
Polarizability	16.97 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	splash10-0ue9-0950000000-2be2c8709f7b3df478d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0900000000-94cb049d4fa0030cb2fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zi0-9400000000-5e1f2b5facaba8d58d75	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0uka-0900000000-a78e97238e9293648fca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-e83544a025c1641dcbdc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0i30-9700000000-8f9ca0e7ebfaf999fe57	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

13116693

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

4-Thiazoleacetic acid, 2-(formylamino)-a-oxo- (CHEM043097)

Structure for CHEM043097: 4-Thiazoleacetic acid, 2-(formylamino)-a-oxo-