Ethyl 1,2,3-thiadiazole-5-carboxylate - ≥97% , CAS No.4100-14-5

CAS: 4100-14-5 Cat. No.: E193303 Molecular Weight: 158.18 EC Number: 223-866-3

GRADE & PURITY ≥97%

Synonyms

MFCD00971933 | 5-thiadiazolecarboxylic acid ethyl ester | F17063 | SCHEMBL3031693 | AKOS006280721 | [1,2,3]thiadiazole-5-carboxylic acid ethyl ester | ETHYL1,2,3-THIADIAZOLE-5-CARBOXYLATE | Ethyl 1,2,3-thiadiazole-5-carboxylate | A825384 | DTXSID90193995

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD00971933 | 5-thiadiazolecarboxylic acid ethyl ester | F17063 | SCHEMBL3031693 | AKOS006280721 | [1, 2, 3]thiadiazole-5-carboxylic acid ethyl ester | ETHYL1, 2, 3-THIADIAZOLE-5-CARBOXYLATE | Ethyl 1, 2, 3-thiadiazole-5-carboxylate | A825384 | DTXSID90193995

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CN=NS1
• IUPAC Name: ethyl thiadiazole-5-carboxylate
• InChIKey: IVZZCUPPIUETNY-UHFFFAOYSA-N
• INCHI: 1S/C5H6N2O2S/c1-2-9-5(8)4-3-6-7-10-4/h3H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1=CN=NS1
• Molecular Weight: 158.18
• Reaxy-Rn: 607449
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=607449&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Thiadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Thiadiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiadiazoles
• Alternative Parents: Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Thiadiazole - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiadiazoles. These are cyclic organic compounds containing a thiadiazole ring, which is a five-membered aromatic heterocycle made up of one sulfur atom and two nitrogen atoms.
• 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: 158.180 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 158.015 Da
• Monoisotopic Mass: 158.015 Da
• Topological Polar Surface Area: 80.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 131.000
• 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