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Home> Hot Product Listed N   > n-(4-benzothiazol-2-yl-3-hydroxy-phenyl)-4-nitro-benzamide
332152-81-5 structure

n-(4-benzothiazol-2-yl-3-hydroxy-phenyl)-4-nitro-benzamide

Iupac Name:N-[(4E)-4-(3H-1,3-benzothiazol-2-ylidene)-3-oxocyclohexa-1,5-dien-1-yl]-4-nitrobenzamide
CAS No.:332152-81-5
Molecular Weight:391.401
Molecular Formula:C20H13N3O4S (isomer)
Names and Identifiers
Synonyms

AKOS000544462 BAS 00735963 MCULE-8415927705 n-(4-benzothiazol-2-yl-3-hydroxyphenyl)-4-nitro benzamide ST51042086

Inchi
InChI=1S/C20H13N3O4S/c24-17-11-13(21-19(25)12-5-8-14(9-6-12)23(26)27)7-10-15(17)20-22-16-3-1-2-4-18(16)28-20/h1-11,22H,(H,21,25)/b20-15+
InChkey
SHFHGEUMKHNUBC-HMMYKYKNSA-N
Canonical Smiles
C1=CC=C2C(=C1)NC(=C3C=CC(=CC3=O)NC(=O)C4=CC=C(C=C4)[N+](=O)[O-])S2
Computational chemical data
  • Molecular Weight:391.401g/mol
  • Molecular Formula:C20H13N3O4S
  • Compound Is Canonicalized:True
  • Exact Mass:391.063
  • Monoisotopic Mass:391.063
  • Complexity:775
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:129A^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: AAADccB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAFgBQAAAHgQUAAAADAyB2AAwwYLQQAiJ AqVSUwCCAABlChAoiB0AZMoIIDLglZGEIQhglADIyccYiQCeCAAAAAAAAQAQAAAAAAACAAAAAAAA AA==
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