7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(thietan-3-yloxyimino)ethanoyl]amino]-8-oxidanylidene-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: 7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(thietan-3-yloxyimino)ethanoyl]amino]-8-oxidanylidene-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: 7-[[(2E)-2-(2-aminothiazol-4-yl)-2-(thietan-3-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: 7-[[(2E)-2-(2-amino-4-thiazolyl)-1-oxo-2-(3-thietanyloxyimino)ethyl]amino]-8-oxo-3-(1-pyridin-1-iumylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name: 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(thietan-3-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: 7-[[(2E)-2-(2-aminothiazol-4-yl)-2-(thietan-3-yloximino)acetyl]amino]-8-keto-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Formula: C21H20N6O5S3 MolecularWeight: 532.6157

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Descriptors Computed from Structure

Canonical SMILES:

C1C(CS1)ON=C(C2=CSC(=N2)N)C(=O)NC3C4N(C3=O)C(=C(CS4)C[N+]5=CC=CC=C5)C(=O)[O-]

Isomeric SMILES

C1C(CS1)O/N=C(\C2=CSC(=N2)N)/C(=O)NC3C4N(C3=O)C(=C(CS4)C[N+]5=CC=CC=C5)C(=O)[O-]

InChI

InChI=1S/C21H20N6O5S3/c22-21-23-13(10-35-21)14(25-32-12-8-33-9-12)17(28)24-15-18(29)27-16(20(30)31)11(7-34-19(15)27)6-26-4-2-1-3-5-26/h1-5,10,12,15,19H,6-9H2,(H3-,22,23,24,28,30,31)/b25-14+