(6S)-7-[(2-methoxyethylamino)-pyridin-1-ium-1-ylsulfanyl-methyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: (6S)-7-[(2-methoxyethylamino)-pyridin-1-ium-1-ylsulfanyl-methyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: (6S)-7-[(2-methoxyethylamino)-pyridin-1-ium-1-ylsulfanyl-methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: (6S)-7-[(2-methoxyethylamino)-(1-pyridin-1-iumylthio)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name: (6S)-7-[(2-methoxyethylamino)-pyridin-1-ium-1-ylsulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: (6S)-8-keto-7-[(2-methoxyethylamino)-(pyridin-1-ium-1-ylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Formula: C16H19N3O4S2 MolecularWeight: 381.46976

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Descriptors Computed from Structure

Canonical SMILES:

COCCNC(C1C2N(C1=O)C(=CCS2)C(=O)[O-])S[N+]3=CC=CC=C3

Isomeric SMILES

COCCNC(C1[C@H]2N(C1=O)C(=CCS2)C(=O)[O-])S[N+]3=CC=CC=C3

InChI

InChI=1S/C16H19N3O4S2/c1-23-9-6-17-13(25-18-7-3-2-4-8-18)12-14(20)19-11(16(21)22)5-10-24-15(12)19/h2-5,7-8,12-13,15,17H,6,9-10H2,1H3/t12?,13?,15-/m0/s1