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2-Aminobenzothiazole-6-carboxamide - 98%, high purity , CAS No.111962-90-4
Basic Description
Synonyms
111962-90-4 | 2-Amino-1,3-benzothiazole-6-carboxamide | 2-aminobenzothiazole-6-carboxamide | 2-Aminobenzo[d]thiazole-6-carboxamide | 6-Benzothiazolecarboxamide,2-amino-(9CI) | 2-Amino-benzothiazole-6-carboxylic acidamide | 2-Aminobenzothiazol-6-carboxamide | 2-Amino-be
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzothiazoles
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Benzothiazoles
Alternative Parents
Benzenoids 2-amino-1,3-thiazoles Heteroaromatic compounds Primary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
1,3-benzothiazole - Benzenoid - 1,3-thiazol-2-amine - Azole - Thiazole - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organopnictogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
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
2-amino-1,3-benzothiazole-6-carboxamide
INCHI
InChI=1S/C8H7N3OS/c9-7(12)4-1-2-5-6(3-4)13-8(10)11-5/h1-3H,(H2,9,12)(H2,10,11)
InChIKey
HPRLVAQRFQEQPF-UHFFFAOYSA-N
Smiles
C1=CC2=C(C=C1C(=O)N)SC(=N2)N
Isomeric SMILES
C1=CC2=C(C=C1C(=O)N)SC(=N2)N
Molecular Weight
193.2
Reaxy-Rn
979782
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=979782&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
193.230 g/mol
XLogP3
1.100
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
1
Exact Mass
193.031 Da
Monoisotopic Mass
193.031 Da
Topological Polar Surface Area
110.000 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
223.000
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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