(6R,7R)-7-Amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C9H10N2O3SCAS 79349-82-9226.25 g/mol

Open in Covalent MOL file
OHONONH2S
AlkeneAmideCarboxylic acidLactamPrimary amineSulfide

Properties

Molecular formula
C9H10N2O3S
Molar mass
226.25 g/mol
Exact mass
226.0412 Da
Melting point
above 200 °C (decomposes)
logP
-0.25Crippen estimate
Polar surface area
83.6 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
2
Stereocentres
R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
79349-82-9
SMILES
C=CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1
InChIKey
GQLGFBRMCCVQLU-SVGQVSJJSA-N
InChI
InChI=1S/C9H10N2O3S/c1-2-4-3-15-8-5(10)7(12)11(8)6(4)9(13)14/h2,5,8H,1,3,10H2,(H,13,14)/t5-,8-/m1/s1

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Names and synonyms

4 names
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-ethenyl-8-oxo-, (6R,7R)-
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-ethenyl-8-oxo-, (6R-trans)-
  • 7-Amino-3-vinyl-3-cephem-4-carboxylic acid
  • (6R,7R)-7-Amino-8-oxo-3-vinyl-5-thia-1-aza-bicyclo(4,2,0)oct-2-ene-2-carboxylic acid

Work with (6R,7R)-7-Amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(6R,7R)-7-Amino-8-oxo-3-(1-propen-1-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid120709-09-371 % similar 7-Aminodeacetoxycephalosporanic acid22252-43-362 % similar 7-Amino-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid26395-99-362 % similar (6R,7R)-7-Amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid53994-69-762 % similar (6R-Trans)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid15690-38-761 % similar (6R,7R)-7-Amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid24701-69-756 % similar 7-Amino-3-cephem-4-carboxylic acid36923-17-853 % similar 7-ACA957-68-653 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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