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

Systemtic Name: (6S)-7-[(cyclopropylmethylamino)-pyridin-1-ium-1-ylsulfanyl-methyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: (6S)-7-[(cyclopropylmethylamino)-pyridin-1-ium-1-ylsulfanyl-methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: (6S)-7-[(cyclopropylmethylamino)-(1-pyridin-1-iumylthio)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name: (6S)-7-[(cyclopropylmethylamino)-pyridin-1-ium-1-ylsulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: (6S)-7-[(cyclopropylmethylamino)-(pyridin-1-ium-1-ylthio)methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Formula: C17H19N3O3S2 MolecularWeight: 377.48106

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Descriptors Computed from Structure

Canonical SMILES:

C1CC1CNC(C2C3N(C2=O)C(=CCS3)C(=O)[O-])S[N+]4=CC=CC=C4

Isomeric SMILES

C1CC1CNC(C2[C@H]3N(C2=O)C(=CCS3)C(=O)[O-])S[N+]4=CC=CC=C4

InChI

InChI=1S/C17H19N3O3S2/c21-15-13(16-20(15)12(17(22)23)6-9-24-16)14(18-10-11-4-5-11)25-19-7-2-1-3-8-19/h1-3,6-8,11,13-14,16,18H,4-5,9-10H2/t13?,14?,16-/m0/s1