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Molecule

Cloxacillin Benzathine

CAS: 23736-58-5 · C35H38ClN5O5S

2D Structure

3D Structure

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Basic Information

CAS Registry Number
23736-58-5
Molecular Formula
C35H38ClN5O5S
Molecular Mass
676.24 g/mol

Identifiers

CAS Registry 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

InChI Key

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

Names and Synonyms

  • Cloxacillin Benzathine Common Name
  • 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) Synonym
  • 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) Synonym
  • 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) Synonym
  • 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] Synonym
  • 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] Synonym
  • 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] Synonym
  • 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] Synonym
  • Cloxacillin benzathine Synonym
  • Benzathine cloxacillin Synonym
  • Cloxacillin benzathin Synonym
  • Boviclox Synonym
  • Orbenin Dry Cow Synonym
  • Opticlox Synonym
  • Dry-Clox Synonym
  • Triclox Synonym
  • Noroclox DC Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 676.24 g/mol CAS Common Chemistry
676.239 g/mol RDKit
677.237 g/mol chempirical lib
Canonical SMILES O=C(O)C1N2C(=O)C(NC(=O)C=3C(=NOC3C)C=4C=CC=CC4Cl)C2SC1(C)C.C=1C=CC(=CC1)CNCCNCC=2C=CC=CC2 CAS Common Chemistry
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 CAS Common Chemistry
InChI Key InChIKey=OUMOALQYXBRQFX-SLINCCQESA-N CAS Common Chemistry
Name Cloxacillin benzathine CAS Common Chemistry
Heavy Atom Count 47 RDKit
Hydrogen Bond Acceptors 8 RDKit
Hydrogen Bond Donors 4 RDKit
Rotatable Bonds 11 RDKit
Aromatic Ring Count 4 RDKit
Topological Polar Surface Area 140.29 Ų RDKit
LogP 5.689520000000005 RDKit
5.6895 RDKit
6.0 chempirical lib
Molar Refractivity 184.66499999999957 cm³/mol RDKit
Ring Count 6 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.3143 RDKit
0.34 chempirical lib
Exact Mass 675.2282179959999 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 676.24 g/mol. Edit any field — others recompute live.

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