2-[(3-Bromo-5,7-dimethyl-2-imidazo[1,2-a]pyrimidinyl)methylthio]-1,3-benzoxazole , CAS No.324540-85-4

CAS: 324540-85-4 Cat. No.: B1277443 Molecular Weight: 389.3

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC(=NC2=NC(=C(N12)Br)CSC3=NC4=CC=CC=C4O3)C
• IUPAC Name: 2-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole
• InChIKey: UQDCURYGCLBBAC-UHFFFAOYSA-N
• INCHI: 1S/C16H13BrN4OS/c1-9-7-10(2)21-14(17)12(19-15(21)18-9)8-23-16-20-11-5-3-4-6-13(11)22-16/h3-7H,8H2,1-2H3
• Molecular Weight: 389.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazoles
• Alternative Parents: Imidazo[1,2-a]pyrimidines Alkylarylthioethers Pyrimidines and pyrimidine derivatives Aryl bromides Benzenoids N-substituted imidazoles Oxazoles Heteroaromatic compounds Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organopnictogen compounds Hydrocarbon derivatives Organonitrogen compounds Organobromides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazole - Imidazo[1,2-a]pyrimidine - Aryl thioether - Alkylarylthioether - Aryl bromide - Aryl halide - N-substituted imidazole - Pyrimidine - Benzenoid - Heteroaromatic compound - Imidazole - Oxazole - Azole - Oxacycle - Azacycle - Sulfenyl compound - Thioether - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively.
• 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: 389.300 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 387.999 Da
• Monoisotopic Mass: 387.999 Da
• Topological Polar Surface Area: 81.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 431.000
• 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