chempirical

Cefoselis

C19H22N8O6S2CAS 122841-10-5522.56 g/mol

Open in Covalent MOL file
ONOHNONOOHNNHNOHSSNHNH
AlcoholAlkeneAmideCarboxylic acidLactamOximeSulfide

Properties

Molecular formula
C19H22N8O6S2
Molar mass
522.56 g/mol
Exact mass
522.1104 Da
logP
-0.74Crippen estimate
Polar surface area
205.4 Ų
H-bond donors / acceptors
6 / 10
Rotatable bonds
9
Stereocentres
R, Rin SMILES atom order

Identifiers

CAS number
122841-10-5
SMILES
CO/N=C(C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(Cn3ccc(=N)n3CCO)CS[C@H]12)c1csc(=N)[nH]1
InChIKey
ZINFAXPQMLDEEJ-GFVOIPPFSA-N
InChI
InChI=1S/C19H22N8O6S2/c1-33-24-12(10-8-35-19(21)22-10)15(29)23-13-16(30)27-14(18(31)32)9(7-34-17(13)27)6-25-3-2-11(20)26(25)4-5-28/h2-3,8,13,17,20,28H,4-7H2,1H3,(H2,21,22)(H,23,29)(H,31,32)/b20-11?,24-12-/t13-,17-/m1/s1

Weigh it out

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

Names and synonyms

6 names
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(methoxyimino)acetyl]amino]-3-[[2,3-dihydro-2-(2-hydroxyethyl)-3-imino-1H-pyrazol-1-yl]methyl]-8-oxo-, (6R,7R)-
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-[[2,3-dihydro-2-(2-hydroxyethyl)-3-imino-1H-pyrazol-1-yl]methyl]-8-oxo-, [6R-[6α,7β(Z)]]-
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-[[2,3-dihydro-2-(2-hydroxyethyl)-3-imino-1H-pyrazol-1-yl]methyl]-8-oxo-, (6R,7R)-
  • (6R,7R)-7-[[(2Z)-2-(2-Amino-4-thiazolyl)-2-(methoxyimino)acetyl]amino]-3-[[2,3-dihydro-2-(2-hydroxyethyl)-3-imino-1H-pyrazol-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (-)-5-Amino-2-[[(6R,7R)-7-[2-(2-amino-4-thiazolyl)glyoxylamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-(2-hydroxyethyl)pyrazolium hydroxide, inner salt, 72-(Z)-(O-methyloxime)
  • Wincef

Work with Cefoselis

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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