chempirical

Azlocillin

C20H23N5O6SCAS 37091-66-0461.49 g/mol

Open in Covalent MOL file
SNHOHNONHNOONOOH
AmideCarboxylic acidLactamSulfide

Properties

Molecular formula
C20H23N5O6S
Molar mass
461.49 g/mol
Exact mass
461.1369 Da
logP
1.34Crippen estimate
Polar surface area
158.6 Ų
H-bond donors / acceptors
4 / 6
Rotatable bonds
5
Stereocentres
R, R, R, Sin 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
37091-66-0
SMILES
CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N=C(O)N3CCN=C3O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey
JTWOMNBEOCYFNV-NFFDBFGFSA-N
InChI
InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t11-,12-,13+,16-/m1/s1

Weigh it out

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

Names and synonyms

5 names
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[[(2R)-2-[[(2-oxo-1-imidazolidinyl)carbonyl]amino]-2-phenylacetyl]amino]-, (2S,5R,6R)-
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[[[[(2-oxo-1-imidazolidinyl)carbonyl]amino]phenylacetyl]amino]-, [2S-[2α,5α,6β(S*)]]-
  • 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[[(2R)-[[(2-oxo-1-imidazolidinyl)carbonyl]amino]phenylacetyl]amino]-, (2S,5R,6R)-
  • (2S,5R,6R)-3,3-Dimethyl-7-oxo-6-[[(2R)-2-[[(2-oxo-1-imidazolidinyl)carbonyl]amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • BAY-e 6905

Work with Azlocillin

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.

Azlocillin sodium37091-65-9Salt

Similar compounds

Piperacillin61477-96-173 % similar Mezlocillin51481-65-371 % similar Carbenicillin4697-36-366 % similar Ampicillin69-53-464 % similar Ampicillin trihydrate7177-48-261 % similar (2R)-2-(4-Hydroxyphenyl)glycyl-N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl]-(2R)-2-(4-hydroxyphenyl)glycinamide188112-75-659 % similar Penicillin G61-33-656 % similar Aspoxicillin63358-49-654 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook