Molecule ID: 65864

IUPAC Name: (6R,7R)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Description: The molecule is a second-generation oxacephem antibiotic in which the oxazine ring is substituted at C-3 with a hydroxyethyl-substituted tetrazolylthiomethyl group and the azetidinone ring carries 7alpha-methoxy and 7beta-{2-[(difluoromethyl)thiomethyl]acetamido} substituents. It has a role as an antibacterial drug. It is a N-acyl-amino acid, an oxacephem and an organonitrogen heterocyclic antibiotic.

SMILES: CO[C@@]1(N=C(O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CO[C@@H]21

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

InChI: InChI=1S/C15H18F2N6O7S2/c1-29-15(18-8(25)6-31-13(16)17)11(28)23-9(10(26)27)7(4-30-12(15)23)5-32-14-19-20-21-22(14)2-3-24/h12-13,24H,2-6H2,1H3,(H,18,25)(H,26,27)/t12-,15+/m1/s1

Molecular Properties:
- Polar Surface Area: 220.0 Ų
- LogP: -1.3