2-(Benzo[d]thiazol-2-yl)-2-(2-chloropyrimidin-4-yl)acetonitrile , CAS No.345986-38-1

CAS: 345986-38-1 Cat. No.: B1056882 PubChem CID: 395229

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)N=C(S2)C(C#N)C3=NC(=NC=C3)Cl
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)-2-(2-chloropyrimidin-4-yl)acetonitrile
• InChIKey: QVMKLKBODZHJDK-UHFFFAOYSA-N
• INCHI: 1S/C13H7ClN4S/c14-13-16-6-5-9(18-13)8(7-15)12-17-10-3-1-2-4-11(10)19-12/h1-6,8H
• Isomeric SMILES: C1=CC=C2C(=C1)N=C(S2)C(C#N)C3=NC(=NC=C3)Cl
• PubChem CID: 395229

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: 2-halopyrimidines Benzenoids Aryl chlorides Thiazoles Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - 2-halopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Pyrimidine - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Nitrile - Carbonitrile - Azacycle - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organopnictogen 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

Chemical and Physical Properties

• Molecular Weight: 286.740 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 286.008 Da
• Monoisotopic Mass: 286.008 Da
• Topological Polar Surface Area: 90.700 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 371.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1