3-[(1,1-Dioxido-1,2-benzisothiazol-3-YL)amino]propyl 2-bromopropanoate , CAS No.591213-01-3

CAS: 591213-01-3 Cat. No.: D1009686 PubChem CID: 135506678

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C(=O)OCCCN=C1C2=CC=CC=C2S(=O)(=O)N1)Br
• IUPAC Name: 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 2-bromopropanoate
• InChIKey: YHOQLIPZGXDHJO-UHFFFAOYSA-N
• INCHI: 1S/C13H15BrN2O4S/c1-9(14)13(17)20-8-4-7-15-12-10-5-2-3-6-11(10)21(18,19)16-12/h2-3,5-6,9H,4,7-8H2,1H3,(H,15,16)
• PubChem CID: 135506678

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: Imidolactams Benzenoids Organosulfonic acids and derivatives Alpha-halocarboxylic acid derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Amidines Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines Alkyl bromides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,2-benzothiazole - Imidolactam - Benzenoid - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid ester - Amidine - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alkyl bromide - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Amine - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - 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: 375.240 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 373.994 Da
• Monoisotopic Mass: 373.994 Da
• Topological Polar Surface Area: 93.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 515.000
• 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