Cefpirome

C22H22N6O5S2CAS 84957-29-9514.58 g/mol

Open in Covalent MOL file
ONSNNH2ONHNOSN+OO−
AlkeneAmideCarboxylic acidLactamOximePrimary amineSulfide

Properties

Molecular formula
C22H22N6O5S2
Molar mass
514.58 g/mol
Exact mass
514.1093 Da
logP
-1.04Crippen estimate
Polar surface area
153.9 Ų
H-bond donors / acceptors
2 / 10
Rotatable bonds
7
Stereocentres
R, Rin SMILES atom order
Double bonds
ZE/Z, in SMILES 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
84957-29-9
SMILES
CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCC5)C(=O)[O-]
InChIKey
DKOQGJHPHLTOJR-WHRDSVKCSA-N
InChI
InChI=1S/C22H22N6O5S2/c1-33-26-15(13-10-35-22(23)24-13)18(29)25-16-19(30)28-17(21(31)32)12(9-34-20(16)28)8-27-7-3-5-11-4-2-6-14(11)27/h3,5,7,10,16,20H,2,4,6,8-9H2,1H3,(H3-,23,24,25,29,31,32)/b26-15-/t16-,20-/m1/s1
Characterization data

Calculated from the structure, in the form journals print them.

[M + H]+
[M + H]+ Calcd for C22H23N6O5S2 515.1166
[M + Na]+
[M + Na]+ Calcd for C22H22N6NaO5S2 537.0985
[M − H]−
[M − H]− Calcd for C22H21N6O5S2 513.1020
Elemental analysis
Anal. Calcd for C22H22N6O5S2: C, 51.35; H, 4.31; N, 16.33; S, 12.46.

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Names and synonyms

7 names
  • 5H-Cyclopenta[b]pyridinium, 1-[[(6R,7R)-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(methoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-6,7-dihydro-, inner salt
  • 5H-1-Pyrindinium, 1-[[7-[[(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-6,7-dihydro-, inner salt, [6R-[6α,7β(Z)]]-
  • 5H-Cyclopenta[b]pyridinium, 1-[[(6R,7R)-7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-6,7-dihydro-, inner salt
  • HR 810
  • Antibiotic HR 810
  • 5H-Cyclopenta[b]pyridinium, 1-[[7-[[(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-6,7-dihydro-, inner salt, [6R-[6α,7β(Z)]]-
  • Cefrom

Work with Cefpirome

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.

Cefpirome sulfate98753-19-6Salt

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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