3-(3-Pyridinyl)-1H,3H-pyrrolo(1,2-c)thiazole-7-carboxamide , CAS No.93363-11-2

CAS: 93363-11-2 Cat. No.: P1045656 PubChem CID: 121869

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: C1C2=C(C=CN2C(S1)C3=CN=CC=C3)C(=O)N
• IUPAC Name: 3-pyridin-3-yl-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxamide
• InChIKey: ARFOASMERCHFBY-UHFFFAOYSA-N
• INCHI: 1S/C12H11N3OS/c13-11(16)9-3-5-15-10(9)7-17-12(15)8-2-1-4-14-6-8/h1-6,12H,7H2,(H2,13,16)
• Isómeros SMILES: C1C2=C(C=CN2C(S1)C3=CN=CC=C3)C(=O)N
• CAS alternativo: 93363-11-2
• PubChem CID: 121869
• Términos de entrada MeSH: 3-(3-pyridinyl)-1H,3H-pyrrolo(1,2-c)thiazole-7-carboxamide;48740 RP;48740RP;RP 48740;RP 55778;RP 55779;RP-48740;RP-55778;RP-55779

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrroles
      • Subclass Pyrrole carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrroles
• Subclass: Pyrrole carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrole carboxamides
• Alternative Parents: Substituted pyrroles Pyridines and derivatives Vinylogous amides Heteroaromatic compounds Primary carboxylic acid amides Dialkylthioethers Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrole-3-carboxamide - Pyridine - Substituted pyrrole - Heteroaromatic compound - Vinylogous amide - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Thioether - Dialkylthioether - Azacycle - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrrole carboxamides. These are heterocyclic compounds containing a pyrrole ring bearing a carboxamide.
• 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

Propiedades químicas y físicas

• Peso molecular: 245.300 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 245.062 Da
• Monoisotopic Mass: 245.062 Da
• Topological Polar Surface Area: 86.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 312.000
• 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