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2-Benzothiazoleacetonitrile - 98%, high purity , CAS No.56278-50-3
Basic Description
Synonyms
Maybridge1_003801 | 2-(1,3-benzothiazol-2-yl)acetonitrile | 2-(benzo[d]thiazol-2-yl)acetonitrile | FS-2251 | 2-cyanomethyl-benzthiazole | SCHEMBL76564 | NSC379416 | NSC-379416 | 2-(Benzothiazol-2-yl)acetonitrile | NSC 379416 | YSZC1130 | Benzothiazole-2-a
Specifications & Purity
≥98%
Shipped In
Normal
Product Description
2-Benzothiazoleacetonitrile may be used for the preparation of 3-aryl-1-[(E)-cyanomethylidene]-1H-pyrido[2,1-b]benzothiazole-4-carbonitriles, via reaction with with 6-aryl-4-methylsulfanyl-2-oxo-2H-pyran-3-carbonitrile.[1] It may be employed in the preparation of pyrrolones, which can be used for the synthesis of 1-acyl-3-aryl-3H-pyrrolo[2′,3′:4,5]pyrimido[6,1-b]benzothiazol-6-ium-2-olates.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzothiazoles
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Benzothiazoles
Alternative Parents
Benzenoids Thiazoles Heteroaromatic compounds Nitriles Azacyclic compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
1,3-benzothiazole - Benzenoid - Heteroaromatic compound - Thiazole - Azole - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - 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
Pubchem Sid
488189545
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488189545
IUPAC Name
2-(1,3-benzothiazol-2-yl)acetonitrile
INCHI
InChI=1S/C9H6N2S/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2
InChIKey
ZMZSYUSDGRJZNT-UHFFFAOYSA-N
Smiles
C1=CC=C2C(=C1)N=C(S2)CC#N
Isomeric SMILES
C1=CC=C2C(=C1)N=C(S2)CC#N
WGK Germany
3
Molecular Weight
174.22
Reaxy-Rn
128460
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=128460&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
98-101°C
Molecular Weight
174.220 g/mol
XLogP3
2.300
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
174.025 Da
Monoisotopic Mass
174.025 Da
Topological Polar Surface Area
64.900 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
208.000
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
Citations of This Product
1.
Yuhong Liu, Yuanyuan Tao, Xiaofan An, Xiaoping Jiang, Dongwei Li, Qian Xu, Xingshuang Zhang, Jing Zhang, Lijie Xu, Meng Gao.
(2024)
High dispersibility ratiometric fluorescence sensor designed by functionalized mesoporous silica nanopraticles for sensing and imaging of hydrogen peroxide. COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS,
683
(132971).
2.
Zhongqiu Liu, Yuanyuan Yu, Shengnan Li, Yaqi Liu, Guoqiang Zhang, Long Han, Yujing Liu, Jinmao You, Anguo Ying.
(2021)
Collaborative fabrication of poly(L-proline)s with well-defined mesopores and hydrophobicity: Synergistic effect of mesoporous confinement and hydrophobic micro-environment on organic transformations. JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY,
104
(592).
3.
Hai Yao, Kaikai Xu, Jiahong Zhou, Lin Zhou, Shaohua Wei.
(2020)
A Tumor Microenvironment Destroyer for Efficient Cancer Suppression. ACS Biomaterials Science & Engineering,
6
(1):
(450–462).
4.
Kaikai Xu, Hai Yao, Jinhui Hu, Jiahong Zhou, Lin Zhou, Shaohua Wei.
(2018)
Pre-drug Self-assembled Nanoparticles: Recovering activity and overcoming glutathione-associated cell antioxidant resistance against photodynamic therapy. FREE RADICAL BIOLOGY AND MEDICINE,
124
(431).
5.
Huaqin Jiang, Lingling Shi, Wenxiang Wang, Yang Yang, Min Fang, Weiju Zhu, Cun Li.
(2025)
A bifunctional AIEgen fluorescent probe for detection viscosity and ONOO- in living cells. JOURNAL OF MOLECULAR STRUCTURE,
1329
(141381).
6.
Yang Li, Jing Li, Ting Yu, Hongyi Cai, Youyu Zhang, Haitao Li, Huijun Zhou, Peng Yin.
(2025)
Multi-signal fluorescent probe for simultaneous differentiation and imaging of Hg2+, Cys, Hcy, and GSH in living cells and zebrafish. JOURNAL OF HAZARDOUS MATERIALS,
488
(137427).
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6 Citations
D2522522