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

Systemtic Name: (6S)-7-[(cyanomethylamino)-pyridin-1-ium-1-ylsulfanyl-methyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: (6S)-7-[(cyanomethylamino)-pyridin-1-ium-1-ylsulfanyl-methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: (6S)-7-[(cyanomethylamino)-(1-pyridin-1-iumylthio)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name: (6S)-7-[(cyanomethylamino)-pyridin-1-ium-1-ylsulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: (6S)-7-[(cyanomethylamino)-(pyridin-1-ium-1-ylthio)methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Formula: C15H14N4O3S2 MolecularWeight: 362.42666

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Descriptors Computed from Structure

Canonical SMILES:

C1C=C(N2C(S1)C(C2=O)C(NCC#N)S[N+]3=CC=CC=C3)C(=O)[O-]

Isomeric SMILES

C1C=C(N2[C@@H](S1)C(C2=O)C(NCC#N)S[N+]3=CC=CC=C3)C(=O)[O-]

InChI

InChI=1S/C15H14N4O3S2/c16-5-6-17-12(24-18-7-2-1-3-8-18)11-13(20)19-10(15(21)22)4-9-23-14(11)19/h1-4,7-8,11-12,14,17H,6,9H2/t11?,12?,14-/m0/s1