Flucloxacillin Sodium

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Also known as: 1847-24-1, Floxacillin sodium, Floxapen sodium, Flucloxacillin sodium salt, Floxacillin na salt, Stafopen sodium salt

Molecular Formula

C₁₉H₁₆ClFN₃NaO₅S

Molecular Weight

475.9 g/mol

InChI Key

OTEANHMVDHZOPB-SLINCCQESA-M

FDA UNII

05F65O42VK

1 2D Structure

Flucloxacillin Sodium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;(2S,5R,6R)-6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

2.1.2 InChI

InChI=1S/C19H17ClFN3O5S.Na/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);/q;+1/p-1/t13-,14+,17-;/m1./s1

2.1.3 InChI Key

OTEANHMVDHZOPB-SLINCCQESA-M

2.1.4 Canonical SMILES

CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-].[Na+]

2.1.5 Isomeric SMILES

CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-].[Na+]

2.2 Other Identifiers

2.2.1 UNII

05F65O42VK

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1847-24-1

2. Floxacillin Sodium

3. Floxapen Sodium

4. Flucloxacillin Sodium Salt

5. Floxacillin Na Salt

6. Stafopen Sodium Salt

7. Staphylex Sodium Salt

8. Floxacillin Sodium Salt

9. Chebi:31615

10. 05f65o42vk

11. Floxapen

12. Flucloxacillin Sodium Anhydrous

13. Sodium Flucloxacillin

14. Floxapen (tn)

15. Flucloxacillin-sodium

16. Monosodium Flucloxacillin

17. Floxacillin Sodium Anhydrous

18. Mfi-pc

19. Staphylex Sodium

20. Sodium;(2s,5r,6r)-6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

21. Nsc277175

22. Nsc-277175

23. Einecs 217-428-0

24. Nsc 277175

25. Unii-05f65o42vk

26. Cas-1847-24-1

27. 5-methyl-3-(2-chloro-6-fluorophenyl)-4-isoxazolylpenicillin Sodium

28. Dsstox_cid_25115

29. Dsstox_rid_80681

30. Dsstox_gsid_45115

31. 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic Acid, 6-(((3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, Monosodium Salt, (2s,5r,6r)-

32. Schembl855084

33. Chembl283053

34. Dtxsid6045115

35. Hy-a0246a

36. Bcp07050

37. Tox21_110054

38. Mfcd01682108

39. Akos015894891

40. Flucloxacillin Sodium [who-dd]

41. Ccg-269502

42. Cs-7130

43. Ncgc00014633-01

44. 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic Acid, 6-(((3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, Monosodium Salt, (2s-(2-alpha,5-alpha,6-beta))-

45. Ac-22672

46. As-75308

47. Sodium (2s-(2alpha,5alpha,6beta))-6-(((3-(2-chloro-6-fluorophenyl)-5-methylisoxazol-4-yl)carbonyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate

48. C73561

49. D07965

50. A812884

51. W-107791

52. Q27114512

53. Flucloxacillin Sodium, Vetranal(tm), Analytical Standard

54. Flucloxacillin Sodium, Antibiotic For Culture Media Use Only

55. (2s,5r,6r)-6-(3-(2-chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid,sodium Salt

56. (2s,5r,6r)-6-[[3-(2-chloro-6-fluoro-phenyl)-5-methyl-isoxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid; Sodium;(2s,5r,6r)-6-(3-(2-chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid,sodium Salt

57. 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic Acid, 6-(((3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, Sodium Salt (2s(2.alpha.,5.alpha.,6.beta.))

58. Sodium (2s,5r,6r)-6-(3-(2-chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

59. Sodium (2s,5r,6r)-6-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-amido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

60. Sodium 6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido]-2,2-dimethylpenam-3alpha-carboxylate

2.4 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₁₆ClFN₃NaO₅S
Molecular Weight	475.9 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	475.0380919 g/mol
Monoisotopic Mass	475.0380919 g/mol
Topological Polar Surface Area	141 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	764
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2