Cefmetazole

C₁₅H₁₇N₇O₅S₃CAS 56796-20-4471.53 g/mol

Open in Covalent MOL file

Alkene Amide Carboxylic acid Ether Lactam Nitrile Sulfide

Properties

Molecular formula: C₁₅H₁₇N₇O₅S₃
Molar mass: 471.53 g/mol
Exact mass: 471.0453 Da
logP: 0.11Crippen estimate
Polar surface area: 166.8 Å²
H-bond donors / acceptors: 2 / 11
Rotatable bonds: 9
Stereocentres: S, Rin SMILES atom order

Hazards

Danger

H315 Causes skin irritation50% of notifiers
H317 May cause an allergic skin reaction100% of notifiers
H319 Causes serious eye irritation50% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled100% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

56796-20-4

SMILES

CO[C@@]1(N=C(O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21

InChIKey

SNBUBQHDYVFSQF-HIFRSBDPSA-N

InChI

InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15+/m1/s1

Weigh it out

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

Names and synonyms

8 names

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[2-[(cyanomethyl)thio]acetyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, (6R,7S)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[[(cyanomethyl)thio]acetyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, (6R-cis)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[[(cyanomethyl)thio]acetyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, (6R,7S)-
(6R,7S)-7-[[2-[(Cyanomethyl)thio]acetyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CS 1170
SKF 83088
U 72791a
U 72791

Work with Cefmetazole

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.

Cefmetazole sodium56796-39-5Salt

Similar compounds

Cefminox75481-73-175 % similar Cefotetan69712-56-763 % similar Cefbuperazone76610-84-955 % similar (6R,7R)-7-Amino-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid24209-38-951 % similar Cefminox sodium75498-96-350 % similar Moxalactam64952-97-249 % similar Flomoxef99665-00-649 % similar 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[[(2-amino-2-carboxyethyl)thio]acetyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, monosodium salt, heptahydrate, [6R-(6α,7α)]-92636-39-049 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook