Cloxacillin benzathine

C35H38ClN5O5SCAS 23736-58-5676.23 g/mol

Open in Covalent MOL file
ONClONHONSOHOHNNH
AmideAryl halideCarboxylic acidLactamSecondary amineSulfide

Properties

Molecular formula
C35H38ClN5O5S
Molar mass
676.23 g/mol
Exact mass
675.2282 Da
logP
5.69Crippen estimate
Polar surface area
140.3 Ų
H-bond donors / acceptors
4 / 8
Rotatable bonds
11
Stereocentres
R, R, Sin SMILES atom order

Hazards

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

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Identifiers

CAS number
23736-58-5
SMILES
Cc1onc(-c2ccccc2Cl)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O.c1ccc(CNCCNCc2ccccc2)cc1
InChIKey
OUMOALQYXBRQFX-SLINCCQESA-N
InChI
InChI=1S/C19H18ClN3O5S.C16H20N2/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27);1-10,17-18H,11-14H2/t13-,14+,17-;/m1./s1

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Names and synonyms

15 names · show all
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)-, compd. with N,N′-bis(phenylmethyl)-1,2-ethanediamine (2:1)
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[3-(o-chlorophenyl)-5-methyl-4-isoxazolecarboxamido]-3,3-dimethyl-7-oxo-, compd. with N,N′-dibenzylethylenediamine (2:1)
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-, [2S-(2α,5α,6β)]-, compd. with N,N′-bis(phenylmethyl)-1,2-ethanediamine (2:1)
  • Ethylenediamine, N,N′-dibenzyl-, bis[6-[3-(o-chlorophenyl)-5-methyl-4-isoxazolecarboxamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate]
  • Ethylenediamine, N,N′-dibenzyl-, bis[6-[3-(o-chlorophenyl)-5-methyl-4-isoxazolecarboxamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-1-carboxylate]
  • 1,2-Ethanediamine, N,N′-bis(phenylmethyl)-, bis[[2S-(2α,5α,6β)]-6-[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-1-carboxylate]
  • 1,2-Ethanediamine, N,N′-bis(phenylmethyl)-, bis[(2S,5R,6R)-6-[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-1-carboxylate]
  • Benzathine cloxacillin
  • Cloxacillin benzathin
  • Boviclox
  • Orbenin dry cow
  • Opticlox
  • Dry-clox
  • Triclox
  • Noroclox DC

Work with Cloxacillin benzathine

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.

Cloxacillin61-72-3Free acid Benzathine140-28-3Free base Benzathine penicillin1538-09-6Salt Cloxacillin sodium642-78-4Salt N,N′-Dibenzylethylenediamine diacetate122-75-8Salt Cephapirin benzathine97468-37-6Salt Sodium cloxacillin monohydrate7081-44-9Salt

Similar compounds

Dicloxacillin3116-76-573 % similar Flucloxacillin5250-39-568 % similar Penicillin G61-33-650 % similar Carbenicillin4697-36-345 % similar Ampicillin69-53-444 % similar Ampicillin trihydrate7177-48-242 % similar Sodium dicloxacillin monohydrate13412-64-142 % similar Flucloxacillin sodium1847-24-141 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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