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Home> Encyclopedia > Hot Product Listed 5   > 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 8-oxo-3-(2-oxopropyl)-7-[[[(phenylmethyl)thio]...
65852-60-0 structure

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 8-oxo-3-(2-oxopropyl)-7-[[[(phenylmethyl)thio]acetyl]amino]-, (6R-trans)-(9CI)

CAS No.:65852-60-0
EINECS(EC#): 291-639-6
Molecular Weight:94.04449
Molecular Formula:C5H4N4S (isomer)
Names and Identifiers
Synonyms

4-chloro-2-({[2-(4-methoxyphenyl)-1,3-dioxo-2,3-dihydro-1h-isoindol-5-yl]carbonyl}amino)benzoic acid 4-chloro-2-[[2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid 4-chloro-2-[2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-amido]benzoic acid 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 3-acetonyl-7-[2-(benzylthio)acetamido]-8-oxo- (7CI,8CI) A1852/0077960 AC1LTU90 AKOS001625013 BIM-0032883.P001 CBMICRO_032706 CHEMBL1083656 DTXSID00363900 HE201582 MCULE-6098592761 MOLPORT-002-702-918 OPREA1_332534 ST4040420 STK662569 ZINC9777871

Inchi
InChI=1S/C3H4O2.Na/c1-2-3(4)5;/h2H,1H2,(H,4,5);/q;+1/p-1
InChkey
NNMHYFLPFNGQFZ-UHFFFAOYSA-M
Canonical Smiles
C=CC(=O)[O-].[Na+]
Properties
Density
1.52
Melting Point
>300 deg C
Boiling Point
851.7°Cat760mmHg
Flash Point
190.8°C
Computational chemical data
  • Molecular Weight:94.04449g/mol
  • Molecular Formula:C5H4N4S
  • Exact Mass:94.003074
  • Monoisotopic Mass:94.003074
  • Complexity:59.8
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:40.1
  • Heavy Atom Count:6
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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