ethyl 4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate - ≥97% , CAS No.238749-53-6

CAS: 238749-53-6 Cat. No.: E632914 Peso molecular: 196.22 Número EC: 883-367-7 PubChem CID: 18405245

GRADE & PURITY ≥97%

Synonyms

AKOS027441618 | MFCD16658498 | 4H-Pyrrolo[2,3-d]thiazole-5-carboxylic acid, ethyl ester | SB74503 | DTXSID00593442 | SCHEMBL1242544 | ethyl 4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate | SY321241 | EN300-1165820 | ethyl4h-pyrrolo[2,3-d]thiazole-5-carboxyl

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AKOS027441618 | MFCD16658498 | 4H-Pyrrolo[2, 3-d]thiazole-5-carboxylic acid, ethyl ester | SB74503 | DTXSID00593442 | SCHEMBL1242544 | ethyl 4H-pyrrolo[2, 3-d][1, 3]thiazole-5-carboxylate | SY321241 | EN300-1165820 | ethyl4h-pyrrolo[2, 3-d]thiazole-5-carboxyl

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=CC2=C(N1)N=CS2
• IUPAC Name: ethyl 4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate
• InChIKey: BXACPZGBYFAFIX-UHFFFAOYSA-N
• INCHI: 1S/C8H8N2O2S/c1-2-12-8(11)5-3-6-7(10-5)9-4-13-6/h3-4,10H,2H2,1H3
• Isómeros SMILES: CCOC(=O)C1=CC2=C(N1)N=CS2
• CAS alternativo: 238749-53-6
• PubChem CID: 18405245
• Peso molecular: 196.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolothiazoles
• Alternative Parents: Pyrrole carboxylic acids and derivatives Substituted pyrroles Thiazoles Heteroaromatic compounds Carboxylic acid esters 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 - 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
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 196.230 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 196.031 Da
• Monoisotopic Mass: 196.031 Da
• Topological Polar Surface Area: 83.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 212.000
• 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