2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide , CAS No.300712-72-5

CAS: 300712-72-5 Cat. No.: C977493 Molecular Weight: 363.800

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC2=C(C=C1)N=C(S2)NC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])Cl
• IUPAC Name: 2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide
• InChIKey: BOQFCBLKYMNBKC-UHFFFAOYSA-N
• INCHI: 1S/C15H10ClN3O4S/c1-23-9-3-5-12-13(7-9)24-15(17-12)18-14(20)10-6-8(19(21)22)2-4-11(10)16/h2-7H,1H3,(H,17,18,20)
• Molecular Weight: 363.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 2-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 2-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Benzothiazoles Nitrobenzenes Anisoles Benzoyl derivatives Nitroaromatic compounds Alkyl aryl ethers Chlorobenzenes Aryl chlorides Vinylogous halides Thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organic zwitterions Organochlorides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - Benzamide - 1,3-benzothiazole - Nitrobenzene - Nitroaromatic compound - Anisole - Benzoyl - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - Vinylogous halide - Thiazole - Organic nitro compound - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Azacycle - Organic oxoazanium - Organoheterocyclic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Ether - Organic 1,3-dipolar compound - Organic zwitterion - Organic oxygen compound - Organohalogen compound - Organic nitrogen compound - Organochloride - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 2-position of the benzene ring.
• 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: 363.800 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 363.008 Da
• Monoisotopic Mass: 363.008 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 492.000
• 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