N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide - ≥98% , CAS No.476297-72-0

CAS: 476297-72-0 Cat. No.: N1002031 Molecular Weight: 302.300

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=CC=CC(=C1)C(=O)NC2=NC3=C(S2)C=C(C=C3)F
• IUPAC Name: N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide
• InChIKey: HCSQOCQSLRYMCE-UHFFFAOYSA-N
• INCHI: 1S/C15H11FN2O2S/c1-20-11-4-2-3-9(7-11)14(19)18-15-17-12-6-5-10(16)8-13(12)21-15/h2-8H,1H3,(H,17,18,19)
• Molecular Weight: 302.300

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: Benzamides Anisoles Benzoyl derivatives Methoxybenzenes Phenoxy compounds Alkyl aryl ethers Aryl fluorides Heteroaromatic compounds Thiazoles Secondary carboxylic acid amides Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzamide - Benzoic acid or derivatives - 1,3-benzothiazole - Phenoxy compound - Anisole - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Thiazole - Azole - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Ether - Carboxylic acid derivative - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Organic oxygen compound - Organofluoride - Organonitrogen compound - Organooxygen 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: 302.300 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 302.053 Da
• Monoisotopic Mass: 302.053 Da
• Topological Polar Surface Area: 79.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 385.000
• 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