N-benzo[g][1,3]benzothiazol-2-ylbenzamide , CAS No.214326-84-8

CAS: 214326-84-8 Cat. No.: N939936 Molecular Weight: 304.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(=O)NC2=NC3=C(S2)C4=CC=CC=C4C=C3
• IUPAC Name: N-benzo[g][1,3]benzothiazol-2-ylbenzamide
• InChIKey: VRZDFLCRGPDUNI-UHFFFAOYSA-N
• INCHI: 1S/C18H12N2OS/c21-17(13-7-2-1-3-8-13)20-18-19-15-11-10-12-6-4-5-9-14(12)16(15)22-18/h1-11H,(H,19,20,21)
• Molecular Weight: 304.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Naphthothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Naphthothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthothiazoles
• Alternative Parents: Naphthalenes Benzothiazoles Benzamides Benzoyl derivatives Thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthothiazole - Naphthalene - Benzamide - Benzoic acid or derivatives - 1,3-benzothiazole - Benzoyl - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthothiazoles. These are polycyclic aromatic compounds containing a thiazole fused to a naphthalene. Thiazole is a 5-membered aromatic ring containing three carbon, one oxygen, and one nitrogen atom. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
• 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: 304.400 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 304.067 Da
• Monoisotopic Mass: 304.067 Da
• Topological Polar Surface Area: 70.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 410.000
• 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