5-(4-bromophenyl)-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylic acid , CAS No.860609-32-1

CAS: 860609-32-1 Cat. No.: B1295637 Molecular Weight: 368.21 PubChem CID: 1472062

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1C2=C(C(=C(N2CS1)C3=CC=C(C=C3)Br)C(=O)O)C(=O)O
• IUPAC Name: 5-(4-bromophenyl)-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylic acid
• InChIKey: YDMSUGQOLAJDKM-UHFFFAOYSA-N
• INCHI: 1S/C14H10BrNO4S/c15-8-3-1-7(2-4-8)12-11(14(19)20)10(13(17)18)9-5-21-6-16(9)12/h1-4H,5-6H2,(H,17,18)(H,19,20)
• Isomeric SMILES: C1C2=C(C(=C(N2CS1)C3=CC=C(C=C3)Br)C(=O)O)C(=O)O
• PubChem CID: 1472062
• Molecular Weight: 368.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Pyrrole carboxylic acids Bromobenzenes Dicarboxylic acids and derivatives Aryl bromides Vinylogous amides Heteroaromatic compounds Dialkylthioethers Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylpyrrole - Pyrrole-3-carboxylic acid - Pyrrole-3-carboxylic acid or derivatives - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Heteroaromatic compound - Vinylogous amide - Azacycle - Carboxylic acid - Carboxylic acid derivative - Dialkylthioether - Thioether - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
• 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: 368.200 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 366.951 Da
• Monoisotopic Mass: 366.951 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 441.000
• 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