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)]-

C16H34N7NaO14S3CAS 92636-39-0667.65 g/mol

Open in Covalent MOL file
ONHOSH2NO−OONOOHSNNNNSH2OH2OH2OH2OH2OH2OH2ONa+
AlkeneAmideCarboxylic acidEtherLactamPrimary amineSulfide

Properties

Molecular formula
C16H34N7NaO14S3
Molar mass
667.65 g/mol
Exact mass
667.1224 Da
logP
-7.15Crippen estimate
Polar surface area
426.9 Ų
H-bond donors / acceptors
4 / 12
Rotatable bonds
11
Stereocentres
S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

Search the SDS library

Identifiers

CAS number
92636-39-0
SMILES
CO[C@@]1(NC(=O)CSCC(N)C([O-])=O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12.O.O.O.O.O.O.O.[Na+]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

Weigh it out

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

Work with 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)]-

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.

Cefminox sodium75498-96-3Anhydrous, stereoisomer Cefminox75481-73-1Free acid, stereoisomer

Similar compounds

Cefmetazole sodium56796-39-563 % similar Cefotetan disodium74356-00-653 % similar Cefmetazole56796-20-449 % similar Cefotetan69712-56-748 % 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 acid24209-38-947 % similar Latamoxef sodium64953-12-446 % similar Flomoxef sodium92823-03-542 % similar 7-Mac56610-72-142 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook