chempirical

Cefozopran

C19H17N9O5S2CAS 113359-04-9515.52 g/mol

Open in Covalent MOL file
ONONHONOO−N+NNSNHNSNH
AlkeneAmideCarboxylic acidLactamOximeSulfide

Properties

Molecular formula
C19H17N9O5S2
Molar mass
515.52 g/mol
Exact mass
515.0794 Da
logP
-1.82Crippen estimate
Polar surface area
188.3 Ų
H-bond donors / acceptors
3 / 11
Rotatable bonds
7
Stereocentres
R, Rin SMILES atom order

Hazards

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

Identifiers

CAS number
113359-04-9
SMILES
CO/N=C(C(O)=N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nc(=N)s[nH]1
InChIKey
QDUIJCOKQCCXQY-WHJQOFBOSA-N
InChI
InChI=1S/C19H17N9O5S2/c1-33-24-11(14-23-19(20)35-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-26-5-6-27-10(26)3-2-4-21-27/h2-6,12,17H,7-8H2,1H3,(H3-,20,22,23,25,29,31,32)/b24-11-/t12-,17-/m1/s1

Weigh it out

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

Names and synonyms

5 names
  • Imidazo[1,2-b]pyridazinium, 1-[[(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, inner salt
  • Imidazo[1,2-b]pyridazinium, 1-[[7-[[(5-amino-1,2,4-thiadiazol-3-yl)(methoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, inner salt, [6R-[6α,7β(Z)]]-
  • Imidazo[1,2-b]pyridazinium, 1-[[(6R,7R)-7-[[(2Z)-(5-amino-1,2,4-thiadiazol-3-yl)(methoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, inner salt
  • 1,2,4-Thiadiazole, imidazo[1,2-b]pyridazinium deriv.
  • SCE 2787

Work with Cefozopran

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Cefozopran monohydrochloride113981-44-5Salt

Similar compounds

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook