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2-Acetylamino-5-thiazolecarboxylic acid methyl ester , CAS No.1174534-36-1
Basic Description
Synonyms
2-Acetylamino-5-thiazolecarboxylic acid methyl ester | 1174534-36-1 | methyl 2-acetamido-1,3-thiazole-5-carboxylate | Methyl 2-acetamidothiazole-5-carboxylate | Methyl 2-(acetylamino)-1,3-thiazole-5-carboxylate | SCHEMBL2370795 | DTXSID80678842 | BDOCUFPLXVCJIO-UHFFFAO
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic nitrogen compounds
Class
Organonitrogen compounds
Subclass
N-arylamides
Intermediate Tree Nodes
Not available
Direct Parent
N-acetylarylamines
Alternative Parents
Thiazolecarboxylic acids and derivatives 2,5-disubstituted thiazoles Methyl esters Heteroaromatic compounds Acetamides Secondary carboxylic acid amides Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
N-acetylarylamine - Thiazolecarboxylic acid or derivatives - 2,5-disubstituted 1,3-thiazole - Azole - Thiazole - Methyl ester - Acetamide - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxylic acid ester - Carboxamide group - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Organic oxide - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteromonocyclic compound
Description
This compound 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.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
methyl 2-acetamido-1,3-thiazole-5-carboxylate
INCHI
InChI=1S/C7H8N2O3S/c1-4(10)9-7-8-3-5(13-7)6(11)12-2/h3H,1-2H3,(H,8,9,10)
InChIKey
BDOCUFPLXVCJIO-UHFFFAOYSA-N
Smiles
CC(=O)NC1=NC=C(S1)C(=O)OC
Isomeric SMILES
CC(=O)NC1=NC=C(S1)C(=O)OC
Molecular Weight
200.22
Reaxy-Rn
21850912
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21850912&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
200.220 g/mol
XLogP3
0.600
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
3
Exact Mass
200.026 Da
Monoisotopic Mass
200.026 Da
Topological Polar Surface Area
96.500 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
222.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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