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Home> Hot Product Listed F   > F2936-0113
548-08-3 structure

F2936-0113

CAS No.:548-08-3
Molecular Weight:279.339
Molecular Formula:C14H15N3O4S (isomer)
Names and Identifiers
Synonyms

AKOS024476410 ethyl 2-((5-(3-methoxy-1-methyl-1h-pyrazole-4-carboxamido)-1,3,4-thiadiazol-2-yl)thio)propanoate MCULE-3673436410 MOLPORT-009-697-274

Inchi
InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3/t14-/m1/s1
InChkey
JCTYWRARKVGOBK-CQSZACIVSA-N
Canonical Smiles
CN1CCC2=CC3=C(C4=C2C1CC5=CC=CC=C54)OCO3
Isomers Smiles
CN1CCC2=CC3=C(C4=C2[C@H]1CC5=CC=CC=C54)OCO3
Properties
Melting Point
102-103℃
Refractive Index
1.65
Computational chemical data
  • Molecular Weight:279.339g/mol
  • Molecular Formula:C14H15N3O4S
  • Compound Is Canonicalized:True
  • Exact Mass:279.126
  • Monoisotopic Mass:279.126
  • Complexity:414
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:21.7A^2
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB6MAAAAAAAAAAAAAAAAAAAASAAAAA8YMEAAAAAAEjxQAAAHgAAAAAADCzBmAcyDoMABACA AiBCAACCCAAgIAAIiAAOjIgdJiKEsRukMCpkwBGOqAew0PMOoAADAAAYQADQAAaAADSAAAAAAAAA AA==
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