N-(6-methoxy-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide , CAS No.313528-90-4

CAS: 313528-90-4 Cat. No.: N927883 Molecular Weight: 334.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC2=C(C=C1)N=C(S2)NC(=O)C3=CC=CC4=CC=CC=C43
• IUPAC Name: N-(6-methoxy-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
• InChIKey: JTUCULVCTOTFFY-UHFFFAOYSA-N
• INCHI: 1S/C19H14N2O2S/c1-23-13-9-10-16-17(11-13)24-19(20-16)21-18(22)15-8-4-6-12-5-2-3-7-14(12)15/h2-11H,1H3,(H,20,21,22)
• Molecular Weight: 334.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenecarboxamides
• Alternative Parents: Benzothiazoles Anisoles Alkyl aryl ethers Thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-naphthalenecarboxamide - 1,3-benzothiazole - Anisole - Alkyl aryl ether - Azole - Heteroaromatic compound - Thiazole - Carboxamide group - Secondary carboxylic acid amide - Ether - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenecarboxamides. These are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is 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: 334.400 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 334.078 Da
• Monoisotopic Mass: 334.078 Da
• Topological Polar Surface Area: 79.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 461.000
• 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