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Ethyl 2-(benzylamino)thiazole-5-carboxylate - ≥97%, high purity , CAS No.342394-00-7
Basic Description
Specifications & Purity
≥97%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Thiazoles
Intermediate Tree Nodes
Not available
Direct Parent
Thiazolecarboxylic acids and derivatives
Alternative Parents
Benzylamines Secondary alkylarylamines 2,5-disubstituted thiazoles 2-amino-1,3-thiazoles Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Benzylamine - Thiazolecarboxylic acid or derivatives - 2,5-disubstituted 1,3-thiazole - Secondary aliphatic/aromatic amine - 1,3-thiazol-2-amine - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Azacycle - Secondary amine - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Amine - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as thiazolecarboxylic acids and derivatives. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid group (or a derivative thereof).
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
ethyl 2-(benzylamino)-1,3-thiazole-5-carboxylate
INCHI
InChI=1S/C13H14N2O2S/c1-2-17-12(16)11-9-15-13(18-11)14-8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,14,15)
InChIKey
HRPUUSIPGYVPBZ-UHFFFAOYSA-N
Smiles
CCOC(=O)C1=CN=C(S1)NCC2=CC=CC=C2
Isomeric SMILES
CCOC(=O)C1=CN=C(S1)NCC2=CC=CC=C2
PubChem CID
2779643
Molecular Weight
262.33
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
262.330 g/mol
XLogP3
3.300
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
6
Exact Mass
262.078 Da
Monoisotopic Mass
262.078 Da
Topological Polar Surface Area
79.500 Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
270.000
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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