methyl 4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate - ≥95% , CAS No.1327366-67-5

CAS: 1327366-67-5 Cat. No.: M1009300 Molecular Weight: 182.200 EC Number: 818-373-0

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC2=C(N1)N=CS2
• IUPAC Name: methyl 4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate
• InChIKey: NNMYQMZSIGPQHV-UHFFFAOYSA-N
• INCHI: 1S/C7H6N2O2S/c1-11-7(10)4-2-5-6(9-4)8-3-12-5/h2-3,9H,1H3
• Molecular Weight: 182.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolothiazoles
• Alternative Parents: Pyrrole carboxylic acids and derivatives Substituted pyrroles Thiazoles Methyl esters Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrole-2-carboxylic acid or derivatives - Pyrrolothiazole - Substituted pyrrole - Azole - Pyrrole - Thiazole - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolothiazoles. These are compounds containing a pyrrolothiazole moiety, which consists of a pyrrole ring fused to a thiazole ring. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Thiazole is a 6-membered ring that contains both sulfur and nitrogen.
• 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: 182.200 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 182.015 Da
• Monoisotopic Mass: 182.015 Da
• Topological Polar Surface Area: 83.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 200.000
• 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