Molecule ID: 9938701

IUPAC Name: (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Description: The molecule is a cephalosporin that is the active metabolite of the prodrug ceftaroline fosamil. Used for the treatment of adults with acute bacterial skin and skin structure infections. It has a role as an antibacterial drug, an antimicrobial agent and a drug metabolite. It is a member of 1,3-thiazoles, a cephalosporin, an iminium betaine, an oxime O-ether and a member of thiadiazoles.

SMILES: CCO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nc(=N)s[nH]1

SELFIES: [C][C][O][/N][=C][Branch2][Branch1][=Branch1][\C][Branch1][C][O][=N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch2][Ring1][=Branch1][S][C][=N][C][Branch1][N][C][=C][C][=N+1][Branch1][C][C][C][=C][Ring1][#Branch1][=C][S][Ring1][N][C][S][C@H1][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C][=N][C][=Branch1][C][=N][S][NH1][Ring1][=Branch1]

InChI: InChI=1S/C22H20N8O5S4/c1-3-35-27-13(16-26-21(23)39-28-16)17(31)25-14-18(32)30-15(20(33)34)12(9-36-19(14)30)38-22-24-11(8-37-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H3-,23,25,26,28,31,33,34)/b27-13-/t14-,19-/m1/s1

Molecular Properties:
- Polar Surface Area: 287.0 Ų
- LogP: 3.3