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4-(trifluoromethyl)-1,3-benzothiazol-2-amine - Reagent Grade, high purity , CAS No.60388-36-5
Basic Description
Synonyms
SCHEMBL1913695 | EINECS 262-211-6 | Z119990478 | 2-amino-4-trifluoromethylbenzothiazole | SB18604 | Z07 | MFCD00160038 | P10087 | 4-Trifluoromethyl-benzothiazol-2-ylamine | A914386 | AS-50398 | 4-(Trifluoromethyl)benzo[d]thiazol-2-amine | 4-(Trifluorometh
Specifications & Purity
Reagent grade
Grade
Reagent Grade
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 Azacyclic compounds Primary amines Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
1,3-benzothiazole - Benzenoid - 1,3-thiazol-2-amine - Azole - Thiazole - Heteroaromatic compound - Azacycle - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Organofluoride - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Amine - Alkyl halide - Alkyl fluoride - 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.
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
4-(trifluoromethyl)-1,3-benzothiazol-2-amine
INCHI
InChI=1S/C8H5F3N2S/c9-8(10,11)4-2-1-3-5-6(4)13-7(12)14-5/h1-3H,(H2,12,13)
InChIKey
FGZBTCDIPNGYRC-UHFFFAOYSA-N
Smiles
C1=CC(=C2C(=C1)SC(=N2)N)C(F)(F)F
Isomeric SMILES
C1=CC(=C2C(=C1)SC(=N2)N)C(F)(F)F
PubChem CID
108937
Molecular Weight
218.2
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Flash Point(°F)
Not applicable
Flash Point(°C)
Not applicable
Molecular Weight
218.200 g/mol
XLogP3
2.900
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
0
Exact Mass
218.013 Da
Monoisotopic Mass
218.013 Da
Topological Polar Surface Area
67.200 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
221.000
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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