chempirical

Cefotetan

C17H17N7O8S4CAS 69712-56-7575.60 g/mol

Open in Covalent MOL file
ONHOSNH2OOHOSONOHOSNNNNS
AlkeneAmideCarboxylic acidEtherLactamSulfide

Properties

Molecular formula
C17H17N7O8S4
Molar mass
575.60 g/mol
Exact mass
575.0021 Da
logP
-0.56Crippen estimate
Polar surface area
223.4 Ų
H-bond donors / acceptors
4 / 13
Rotatable bonds
9
Stereocentres
S, Rin SMILES atom order

Identifiers

CAS number
69712-56-7
SMILES
CO[C@@]1(N=C(O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey
SRZNHPXWXCNNDU-RHBCBLIFSA-N
InChI
InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/t13?,15-,17+/m1/s1

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Names and synonyms

5 names
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, (6R,7S)-
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, [6R-(6α,7α)]-
  • 1,3-Dithietane, 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid deriv.
  • (6R,7S)-7-[[[4-(2-Amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • Apacef

Work with Cefotetan

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

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

Elsewhere

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