chempirical

Nitrocefin

C21H16N4O8S2CAS 41906-86-9516.50 g/mol

Open in Covalent MOL file
OHON+OO−N+OO−SNHOSON
AlkeneAmideCarboxylic acidLactamNitroSulfide

Properties

Molecular formula
C21H16N4O8S2
Molar mass
516.50 g/mol
Exact mass
516.0410 Da
logP
3.40Crippen estimate
Polar surface area
176.5 Ų
H-bond donors / acceptors
2 / 9
Rotatable bonds
8
Stereocentres
R, Rin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
41906-86-9
SMILES
O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12
InChIKey
LHNIIDJCEODSHA-OQRUQETBSA-N
InChI
InChI=1S/C21H16N4O8S2/c26-16(9-14-2-1-7-34-14)22-17-19(27)23-18(21(28)29)12(10-35-20(17)23)4-3-11-5-6-13(24(30)31)8-15(11)25(32)33/h1-8,17,20H,9-10H2,(H,22,26)(H,28,29)/b4-3+/t17-,20-/m1/s1

Weigh it out

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

Names and synonyms

3 names
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(1E)-2-(2,4-dinitrophenyl)ethenyl]-8-oxo-7-[(2-thienylacetyl)amino]-, (6R,7R)-
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[2-(2,4-dinitrophenyl)ethenyl]-8-oxo-7-[(2-thienylacetyl)amino]-, [6R-[3(E),6α,7β]]-
  • (6R,7R)-3-[(1E)-2-(2,4-Dinitrophenyl)ethenyl]-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Work with Nitrocefin

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

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

Elsewhere

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