Molecule ID: 5362065

IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Description: The molecule is a third-generation cephalosporin antibiotic bearing vinyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It is used in the treatment of gonorrhoea, tonsilitis, pharyngitis, bronchitis, and urinary tract infections. It has a role as an antibacterial drug and a drug allergen.

SMILES: C=CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)/C(=N\OCC(=O)O)c3csc(=N)[nH]3)[C@H]2SC1

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

InChI: InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1

Molecular Properties:
- Polar Surface Area: 238.0 Ų
- LogP: -0.7