2-amino-N,N-diethyl-1,3-benzothiazole-6-carboxamide , CAS No.333434-07-4

CAS: 333434-07-4 Cat. No.: A1359900 Molecular Weight: 249.34 PubChem CID: 768109

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCN(CC)C(=O)C1=CC2=C(C=C1)N=C(S2)N
• IUPAC Name: 2-amino-N,N-diethyl-1,3-benzothiazole-6-carboxamide
• InChIKey: XMXLVNVGGJBUPF-UHFFFAOYSA-N
• INCHI: 1S/C12H15N3OS/c1-3-15(4-2)11(16)8-5-6-9-10(7-8)17-12(13)14-9/h5-7H,3-4H2,1-2H3,(H2,13,14)
• Isomeric SMILES: CCN(CC)C(=O)C1=CC2=C(C=C1)N=C(S2)N
• PubChem CID: 768109
• Molecular Weight: 249.34

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: Benzenoids 2-amino-1,3-thiazoles Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Benzenoid - 1,3-thiazol-2-amine - Azole - Tertiary carboxylic acid amide - Thiazole - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Carboxylic acid derivative - Azacycle - Organopnictogen compound - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - 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: 249.330 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 249.094 Da
• Monoisotopic Mass: 249.094 Da
• Topological Polar Surface Area: 87.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 283.000
• 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