Molecule ID: 71306348

IUPAC Name: (2S,5R,6R)-6-[5-(4-aminophenyl)iminopentylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Description: The molecule is penicillanic acid carrying a (p-aminophenyl)imino]pentylidene}amino substituent at the 6beta position. It has been used as a hapten in the production of a generic monoclonal antibody for determining penicillin residues in milk. It has a role as a hapten.

SMILES: CC1(C)S[C@@H]2[C@H](N=CCCCC=Nc3ccc(N)cc3)C(=O)N2[C@H]1C(=O)O

SELFIES: [C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][Ring1][N][=C][C][C][C][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1][C@H1][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C19H24N4O3S/c1-19(2)15(18(25)26)23-16(24)14(17(23)27-19)22-11-5-3-4-10-21-13-8-6-12(20)7-9-13/h6-11,14-15,17H,3-5,20H2,1-2H3,(H,25,26)/t14-,15+,17-/m1/s1

Molecular Properties:
- Polar Surface Area: 134.0 Ų
- LogP: 1.8