Cefoxitin

C₁₆H₁₇N₃O₇S₂CAS 35607-66-0427.45 g/mol

Open in Covalent MOL file

Alkene Amide Carboxylic acid Ether Lactam Sulfide

Properties

Molecular formula: C₁₆H₁₇N₃O₇S₂
Molar mass: 427.45 g/mol
Exact mass: 427.0508 Da
Melting point: 149–150 °C
logP: 1.35Crippen estimate
Polar surface area: 152.7 Å²
H-bond donors / acceptors: 4 / 8
Rotatable bonds: 7
Stereocentres: S, Rin SMILES atom order

Hazards

Danger

H317 May cause an allergic skin reaction33.3% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

35607-66-0

SMILES

CO[C@@]1(N=C(O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@@H]21

InChIKey

WZOZEZRFJCJXNZ-ZBFHGGJFSA-N

InChI

InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1

Weigh it out

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

Names and synonyms

5 names

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(aminocarbonyl)oxy]methyl]-7-methoxy-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-, (6R,7S)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(aminocarbonyl)oxy]methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-, (6R-cis)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(aminocarbonyl)oxy]methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-, (6R,7S)-
(6R,7S)-3-[[(Aminocarbonyl)oxy]methyl]-7-methoxy-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Cephoxitin

Work with Cefoxitin

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.

Cefoxitin sodium33564-30-6Salt

Similar compounds

Cephalothin153-61-751 % similar Cefmetazole56796-20-444 % similar Cefminox75481-73-143 % similar Cefuroxime55268-75-240 % similar Cefotetan69712-56-739 % similar Flomoxef99665-00-637 % similar Cefbuperazone76610-84-935 % similar Moxalactam64952-97-235 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook