Molecular Structure of Cefozopran (CAS NO.113359-04-9):

IUPAC Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(imidazo[2,1-f]pyridazin-4-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Empirical Formula: C₁₉H₁₇N₉O₅S₂
Molecular Weight: 515.52
H bond acceptors: 14
H bond donors: 4
Freely Rotating Bonds: 7
Polar Surface Area: 238.39Ų
Melting piont: >300°C
Product Categories: Cefozopran Hydrochloride and its intermediates; Antibacterial; Intermediates & Fine Chemicals; Pharmaceuticals
InChI
InChI=1/C19H17N9O5S2/c1-33-24-11(14-23-19(20)35-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-26-5-6-27-10(26)3-2-4-21-27/h2-6,12,17H,7-8H2,1H3,(H3-,20,22,23,25,29,31,32)/b24-11-/t12-,17-/m1/s1
Smiles
c1[n+](c2n(c1)nccc2)CC=1CS[C@@H]2[C@@H](C(=O)N2C1C([O-])=O)NC(\C(=N/OC)c1nc(N)sn1)=O

  Cefozopran , with CAS number of 113359-04-9, can be called (6R,7R)-7-{[(2Z)-2-(5-Amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)acetyl]amino}-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate ; [6R-[6a,7b(Z)]]-1-[[7-[[(5-Amino-1,2,4-thiadiazol-3-yl)(methoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]imidazo[1,2-b]pyridazinium inner salt . It is a white to pale-yellow powder, Cefozopran (CAS NO.113359-04-9) is used as antibacterial.