Molecule ID: 6536774

IUPAC Name: (6R,7R)-3-[(E)-3-[(2-amino-2-oxoethyl)-ethyl-methylazaniumyl]prop-1-enyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Description: The molecule is a fourth-generation cephalosporin antibiotic having (1E)-3-[(2-amino-2-oxoethyl)(ethyl)methylazaniumyl]prop-1-en-1-yl and {(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[(fluoromethoxy)imino]acetyl}amino side groups located at positions 3 and 7 respectively. It has a role as an antimicrobial agent. It is a cephalosporin and a member of thiadiazoles.

SMILES: CC[N+](C)(C/C=C/C1=C(C(=O)[O-])N2C(=O)[C@@H](N=C(O)/C(=N\OCF)c3nc(=N)s[nH]3)[C@H]2SC1)CC(=N)O

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

InChI: InChI=1S/C20H25FN8O6S2/c1-3-29(2,7-11(22)30)6-4-5-10-8-36-18-13(17(32)28(18)14(10)19(33)34)24-16(31)12(26-35-9-21)15-25-20(23)37-27-15/h4-5,13,18H,3,6-9H2,1-2H3,(H5-,22,23,24,25,27,30,31,33,34)/b5-4+,26-12-/t13-,18-,29?/m1/s1

Molecular Properties:
- Polar Surface Area: 260.0 Ų
- LogP: 0.8