chempirical

Sodium cloxacillin monohydrate

C19H19ClN3NaO6SCAS 7081-44-9475.88 g/mol

Open in Covalent MOL file
ONClONHONSO−OH2ONa+
AmideAryl halideCarboxylic acidLactamSulfide

Properties

Molecular formula
C19H19ClN3NaO6S
Molar mass
475.88 g/mol
Exact mass
475.0581 Da
Melting point
170 °C (decomposes)
logP
1.92Crippen estimate
Polar surface area
147.7 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
4
Stereocentres
R, R, Sin SMILES atom order

Identifiers

CAS number
7081-44-9
SMILES
Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C([O-])=O.O.[Na+]
InChIKey
KNNWTOJBVOKDPC-VICXVTCVSA-N
InChI
InChI=1S/C19H18ClN3O5S.Na.H2O/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;;/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27);;1H2/t13-,14+,17-;;/m1../s1

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

Names and synonyms

7 names
  • 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-, monosodium salt, monohydrate, [2S-(2α,5α,6β)]-
  • 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-, monosodium salt, monohydrate, (2S,5R,6R)-
  • 3-(o-Chlorophenyl)-5-methyl-4-isoxazolyl penicillin sodium salt monohydrate
  • Sodium 6-[3-(o-Chlorophenyl)-5-methyl-4-isoxazolecarboxamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate
  • Cloxacillin sodium hydrate
  • 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-, sodium salt, hydrate (1:1:1), (2S,5R,6R)-
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[3-(o-chlorophenyl)-5-methyl-4-isoxazolecarboxamido]-3,3-dimethyl-7-oxo-, monosodium salt, monohydrate

Work with Sodium cloxacillin monohydrate

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

Cloxacillin sodium642-78-496 % similar Sodium dicloxacillin monohydrate13412-64-187 % similar Sodium oxacillin monohydrate7240-38-281 % similar Oxacillin sodium1173-88-277 % similar Flucloxacillin sodium1847-24-177 % similar Methicillin sodium132-92-357 % similar Cloxacillin61-72-355 % similar Sodium nafcillin monohydrate7177-50-654 % similar

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

Elsewhere

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