dimethyl 5-(3,4-dichlorophenyl)-1H-pyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate , CAS No.110271-25-5

CAS: 110271-25-5 Cat. No.: D958935 Molecular Weight: 386.25 PubChem CID: 1488427

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC(=O)C1=C2CSCN2C(=C1C(=O)OC)C3=CC(=C(C=C3)Cl)Cl
• IUPAC Name: dimethyl 5-(3,4-dichlorophenyl)-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-6,7-dicarboxylate
• InChIKey: TWWAUMBBEJXPTR-UHFFFAOYSA-N
• INCHI: 1S/C16H13Cl2NO4S/c1-22-15(20)12-11-6-24-7-19(11)14(13(12)16(21)23-2)8-3-4-9(17)10(18)5-8/h3-5H,6-7H2,1-2H3
• Isomeric SMILES: COC(=O)C1=C2CSCN2C(=C1C(=O)OC)C3=CC(=C(C=C3)Cl)Cl
• PubChem CID: 1488427
• Molecular Weight: 386.25

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 and derivatives Dichlorobenzenes Dicarboxylic acids and derivatives Aryl chlorides Vinylogous amides Methyl esters Heteroaromatic compounds Dialkylthioethers Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylpyrrole - 1,2-dichlorobenzene - Pyrrole-3-carboxylic acid or derivatives - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Methyl ester - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Thioether - Azacycle - Dialkylthioether - Carboxylic acid derivative - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic oxide - 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: 386.200 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 384.994 Da
• Monoisotopic Mass: 384.994 Da
• Topological Polar Surface Area: 82.800 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 508.000
• 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