(5R,6S)-6-[(1R)-1-oxidanylethyl]-7-oxidanylidene-3-[[2-(phenylmethyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-7-yl]sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

Systemtic Name: (5R,6S)-6-[(1R)-1-oxidanylethyl]-7-oxidanylidene-3-[[2-(phenylmethyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-7-yl]sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate Openeye Name: (5R,6S)-3-[(2-benzyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-7-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate CAS Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[[2-(phenylmethyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-7-yl]thio]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate IUPAC Name: (5R,6S)-3-[(2-benzyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-7-yl)sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate Traditional Name: (5R,6S)-3-[(2-benzyl-6,7-dihydro-5H-pyrrol[1,2-c]imidazol-2-ium-7-yl)thio]-6-[(1R)-1-hydroxyethyl]-7-keto-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate Formula: C21H21N3O4S2 MolecularWeight: 443.53914

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1C2N(C1=O)C(=C(S2)SC3CCN4C3=C[N+](=C4)CC5=CC=CC=C5)C(=O)[O-])O

Isomeric SMILES

C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)SC3CCN4C3=C[N+](=C4)CC5=CC=CC=C5)C(=O)[O-])O

InChI

InChI=1S/C21H21N3O4S2/c1-12(25)16-18(26)24-17(20(27)28)21(30-19(16)24)29-15-7-8-23-11-22(10-14(15)23)9-13-5-3-2-4-6-13/h2-6,10-12,15-16,19,25H,7-9H2,1H3/t12-,15?,16+,19-/m1/s1