Molecule ID: 22824517

IUPAC Name: (5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Description: The molecule is a carbapenemcarboxylic acid having a 2-(acetamidovinyl)sulfanyl group at the 2-position and an (S)-1-hydroxyethyl group at the 6-position. It has a role as an antibacterial drug and a drug allergen. It is a carbapenemcarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid.

SMILES: CC(O)=N/C=C/SC1=C(C(=O)O)N2C(=O)[C@H]([C@H](C)O)[C@H]2C1

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

InChI: InChI=1S/C13H16N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h3-4,6,8,10,16H,5H2,1-2H3,(H,14,17)(H,19,20)/b4-3+/t6-,8+,10+/m0/s1

Molecular Properties:
- Polar Surface Area: 132.0 Ų
- LogP: -0.4