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

C7H7ClN2O3SCAS 53994-69-7234.65 g/mol

Open in Covalent MOL file
H2NONOOHClS
AlkeneAmideCarboxylic acidLactamPrimary amineSulfideVinyl halide

Properties

Molecular formula
C7H7ClN2O3S
Molar mass
234.65 g/mol
Exact mass
233.9866 Da
logP
-0.24Crippen estimate
Polar surface area
83.6 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
1
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
53994-69-7
SMILES
N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12
InChIKey
OQSAFIZCBAZPMY-AWFVSMACSA-N
InChI
InChI=1S/C7H7ClN2O3S/c8-2-1-14-6-3(9)5(11)10(6)4(2)7(12)13/h3,6H,1,9H2,(H,12,13)/t3-,6-/m1/s1

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Names and synonyms

6 names
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-chloro-8-oxo-, (6R,7R)-
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-chloro-8-oxo-, (6R-trans)-
  • 7β-Amino-3-chloro-3-cephem-4-carboxylic acid
  • 7-Amino-3-chloro-3-cephem-4-carboxylic acid
  • 3-Chloro-7-amino-3-cephem-4-carboxylic acid
  • 7-Amino-3-chlorocephalosporanic acid

Work with (6R,7R)-7-Amino-3-chloro-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

7-Aminodeacetoxycephalosporanic acid22252-43-367 % similar 7-Amino-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid26395-99-367 % similar (6R-Trans)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid15690-38-765 % similar (6R,7R)-7-Amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid79349-82-962 % similar (6R,7R)-7-Amino-8-oxo-3-(1-propen-1-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid120709-09-361 % similar (6R,7R)-7-Amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid24701-69-760 % similar 7-ACA957-68-656 % similar Cefaclor53994-73-354 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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