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Home> Hot Product Listed A   > AKOS009858120
58280-31-2 structure

AKOS009858120

Iupac Name:(6Z)-6-(3H-1,3-benzothiazol-2-ylidene)cyclohexa-2,4-dien-1-one;(6E)-6-(3H-1,3-benzothiazol-2-ylidene)cyclohexa-2,4-dien-1-one;zinc
CAS No.:58280-31-2
Molecular Weight:519.942
Molecular Formula:C13H15NO4S (isomer)
Names and Identifiers
Synonyms

2-methyl-n-(1,2,3-thiadiazol-4-ylmethyl)cyclohexan-1-amine

Inchi
InChI=1S/2C13H9NOS.Zn/c2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;/h2*1-8,14H;/b13-9+;13-9-;
InChkey
MPDFTJIWQKPYAF-LVPWIWKLSA-N
Canonical Smiles
C1=CC=C2C(=C1)NC(=C3C=CC=CC3=O)S2.C1=CC=C2C(=C1)NC(=C3C=CC=CC3=O)S2.[Zn]
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 58280-31-2 EC: AKOS009858120 ·ECHA C&L Inventory for CAS: CAS: 58280-31-2 EC: AKOS009858120
Computational chemical data
  • Molecular Weight:519.942g/mol
  • Molecular Formula:C13H15NO4S
  • Compound Is Canonicalized:True
  • Exact Mass:518.01
  • Monoisotopic Mass:518.01
  • Complexity:901
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:109A^2
  • Heavy Atom Count:33
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:2
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
  • CACTVS Substructure Key Fingerprint: AAADceB7MABgAAACAAAAAAAAAAAAAWLAAAAwYIEAAAAAAFgBQAAAHgQQAAAADAyB0AAwwYLAAAiI AqRSQACCAABhChAIiB0AZMgIICLgkZGEIAhgkABIyccQAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAA AA==
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