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Home> Hot Product Listed Z   > ZINC61341675
1073612-91-5 structure

ZINC61341675

Iupac Name:4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CAS No.:1073612-91-5
Molecular Weight:423.424
Molecular Formula:C21H27N3O3 (isomer)
Names and Identifiers
Synonyms

3-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-n-(2-methoxyphenyl)benzamide MCULE-7410357791 MOLPORT-028-762-908 Z952128844

Inchi
InChI=1S/C19H12F3NO3S2/c20-19(21,22)14-3-1-2-12(8-14)10-23-16(24)15(28-18(23)27)9-11-4-6-13(7-5-11)17(25)26/h1-9H,10H2,(H,25,26)/b15-9-
InChkey
DJTINRHPPGAPLD-DHDCSXOGSA-N
Canonical Smiles
C1=CC(=CC(=C1)C(F)(F)F)CN2C(=O)C(=CC3=CC=C(C=C3)C(=O)O)SC2=S
Computational chemical data
  • Molecular Weight:423.424g/mol
  • Molecular Formula:C21H27N3O3
  • Compound Is Canonicalized:True
  • Exact Mass:423.021
  • Monoisotopic Mass:423.021
  • Complexity:672
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:115A^2
  • Heavy Atom Count:28
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccB6MYBgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHwQACAAADADB2BQwCIMAAgiM AiHSGACCAABkABgIiAEIDMgIJjKAlRGEcQhkxgGImYeYyHCOQAACAAAAAACAAAQAAAAAAAAAAAAA AA==
 
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