Cefalonium

C₂₀H₁₈N₄O₅S₂CAS 5575-21-3458.51 g/mol

Open in Covalent MOL file

Alkene Amide Carboxylic acid Lactam Sulfide

Properties

Molecular formula: C₂₀H₁₈N₄O₅S₂
Molar mass: 458.51 g/mol
Exact mass: 458.0719 Da
Melting point: 147–150 °C
logP: 0.41Crippen estimate
Polar surface area: 141.0 Å²
H-bond donors / acceptors: 3 / 7
Rotatable bonds: 7
Stereocentres: R, Rin SMILES atom order

Hazards

Danger

H317 May cause an allergic skin reaction100% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled100% of notifiers
H400 Very toxic to aquatic life60.9% of notifiers
H411 Toxic to aquatic life with long lasting effects60.9% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P271, P272, P273, P280, P284, P302+P352, P304+P340, P321, P333+P317, P342+P316, P362+P364, P391, P403, P501

Identifiers

CAS number

5575-21-3

SMILES

N=C(O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](N=C(O)Cc4cccs4)[C@H]3SC2)cc1

InChIKey

FMZXNVLFJHCSAF-DNVCBOLYSA-N

InChI

InChI=1S/C20H18N4O5S2/c21-17(26)11-3-5-23(6-4-11)9-12-10-31-19-15(18(27)24(19)16(12)20(28)29)22-14(25)8-13-2-1-7-30-13/h1-7,15,19H,8-10H2,(H3-,21,22,25,26,28,29)/t15-,19-/m1/s1

Weigh it out

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

Names and synonyms

12 names

Pyridinium, 4-(aminocarbonyl)-1-[[(6R,7R)-2-carboxy-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, inner salt
Pyridinium, 4-carbamoyl-1-[[2-carboxy-8-oxo-7-[2-(2-thienyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, hydroxide, inner salt
Pyridinium, 4-(aminocarbonyl)-1-[[2-carboxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, hydroxide, inner salt, (6R-trans)-
4-Carbamoyl-1-[[2-carboxy-8-oxo-7-[2-(2-thienyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridinium hydroxide, inner salt
Pyridinium, 4-(aminocarbonyl)-1-[[(6R,7R)-2-carboxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, inner salt
Cephalonium
7-(α-Thienylacetamido)-3-(4-carbamoylpyridinomethyl)-3-cephem-4-carboxylic acid
Pyridinium, 4-(aminocarbonyl)-1-[[2-carboxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, inner salt, (6R-trans)-
3-(4-Carbamoylpyridylmethyl)-8-oxo-7-[α-(thien-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Cepalonium
Cepravin DC
Cepravin dry cow

Work with Cefalonium

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

Cefsulodin62587-73-954 % similar Cephalothin153-61-752 % similar Nitrocefin41906-86-944 % similar Cephalothin sodium58-71-943 % similar Cefpirome84957-29-942 % similar Cefsulodin sodium52152-93-940 % similar Cefpirome sulfate98753-19-639 % similar Ceftazidime72558-82-839 % similar

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

Elsewhere

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