2-Benzothiazoleacetonitrile - ≥98% , CAS No.56278-50-3

CAS: 56278-50-3 Cat. No.: B115478 Molecular Weight: 174.22 EC Number: 627-570-9

GRADE & PURITY ≥98%

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

Storage

Room temperature

Shipped In

Normal

Overview

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.

Specifications

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%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488189545
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189545
• Canonical Smiles: C1=CC=C2C(=C1)N=C(S2)CC#N
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)acetonitrile
• InChIKey: ZMZSYUSDGRJZNT-UHFFFAOYSA-N
• INCHI: 1S/C9H6N2S/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2
• 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=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazoles

• 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.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

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

References

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