3-Chloro-5-[(2-morpholinoethyl)amino]-4-isothiazolecarbonitrile , CAS No.866009-32-7

CAS: 866009-32-7 Cat. No.: C981757 Molecular Weight: 272.76 PubChem CID: 3787752

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1CCNC2=C(C(=NS2)Cl)C#N
• IUPAC Name: 3-chloro-5-(2-morpholin-4-ylethylamino)-1,2-thiazole-4-carbonitrile
• InChIKey: RKRFNFNVSLZSGO-UHFFFAOYSA-N
• INCHI: 1S/C10H13ClN4OS/c11-9-8(7-12)10(17-14-9)13-1-2-15-3-5-16-6-4-15/h13H,1-6H2
• Isomeric SMILES: C1COCCN1CCNC2=C(C(=NS2)Cl)C#N
• PubChem CID: 3787752
• Molecular Weight: 272.76

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Morpholines
• Alternative Parents: Aryl chlorides Aminothiazoles Heteroaromatic compounds Trialkylamines Oxacyclic compounds Nitriles Dialkyl ethers Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,2-thiazolamine - Aryl chloride - Aryl halide - Morpholine - Azole - Heteroaromatic compound - Thiazole - Tertiary amine - Tertiary aliphatic amine - Dialkyl ether - Ether - Oxacycle - Carbonitrile - Nitrile - Azacycle - Organic oxygen compound - Organic nitrogen compound - Amine - Cyanide - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively.
• 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: 272.760 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 272.05 Da
• Monoisotopic Mass: 272.05 Da
• Topological Polar Surface Area: 89.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 291.000
• 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