chempirical

Cephalothin

C16H16N2O6S2CAS 153-61-7396.43 g/mol

Open in Covalent MOL file
OOOHONONHOSS
AlkeneAmideCarboxylic acidEsterLactamSulfide

Properties

Molecular formula
C16H16N2O6S2
Molar mass
396.43 g/mol
Exact mass
396.0450 Da
Melting point
160–160.5 °C
logP
1.43Crippen estimate
Polar surface area
116.5 Ų
H-bond donors / acceptors
2 / 7
Rotatable bonds
6
Stereocentres
R, Rin SMILES atom order

Identifiers

CAS number
153-61-7
SMILES
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1
InChIKey
XIURVHNZVLADCM-IUODEOHRSA-N
InChI
InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

13 names · show all
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-, (6R,7R)-
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-(hydroxymethyl)-8-oxo-7-[2-(2-thienyl)acetamido]-, acetate (ester)
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-8-oxo-7-[(2-thienylacetyl)amino]-, (6R-trans)-
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-8-oxo-7-[(2-thienylacetyl)amino]-, (6R,7R)-
  • (6R,7R)-3-[(Acetyloxy)methyl]-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • 3-(Acetoxymethyl)-8-oxo-7-[2-(2-thienyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • Cefalotin
  • CT
  • 7-(Thiophene-2-acetamido)cephalosporin
  • Cephalotin
  • 3-Acetoxymethyl-7-(2-thienylacetamido)-3-cephem-4-carboxylic acid
  • 7-(2-Thienylacetamido)cephalosporanic acid
  • 7-[2-(2-Thienyl)acetylamido]cephalosporanic acid

Work with Cephalothin

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

Cefathiamidine33075-00-258 % similar Cephapirin benzathine97468-37-658 % similar Cefotaxime63527-52-656 % similar Cephalothin sodium58-71-955 % similar Nitrocefin41906-86-955 % similar 7-Aca957-68-654 % similar Cefoxitin35607-66-051 % similar Cefotiam61622-34-246 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook