7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-ethoxyimino-ethanoyl]amino]-3-[(6-bromanyl-1-methyl-pyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxidanylidene-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-ethoxyimino-ethanoyl]amino]-3-[(6-bromanyl-1-methyl-pyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: 7-[[(2E)-2-(2-aminothiazol-4-yl)-2-ethoxyimino-acetyl]amino]-3-[(6-bromo-1-methyl-pyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: 7-[[(2E)-2-(2-amino-4-thiazolyl)-2-ethoxyimino-1-oxoethyl]amino]-3-[(6-bromo-1-methyl-2-pyrrolo[1,2-a]pyrazin-2-iumyl)methyl]-8-oxo-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-ethoxyiminoacetyl]amino]-3-[(6-bromo-1-methylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: 7-[[(2E)-2-(2-aminothiazol-4-yl)-2-ethyloximino-acetyl]amino]-3-[(6-bromo-1-methyl-pyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Formula: C23H22BrN7O5S2 MolecularWeight: 620.49868

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Descriptors Computed from Structure

Canonical SMILES:

CCON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=C(C5=CC=C(N5C=C4)Br)C)C(=O)[O-]

Isomeric SMILES

CCO/N=C(\C1=CSC(=N1)N)/C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=C(C5=CC=C(N5C=C4)Br)C)C(=O)[O-]

InChI

InChI=1S/C23H22BrN7O5S2/c1-3-36-28-16(13-10-38-23(25)26-13)19(32)27-17-20(33)31-18(22(34)35)12(9-37-21(17)31)8-29-6-7-30-14(11(29)2)4-5-15(30)24/h4-7,10,17,21H,3,8-9H2,1-2H3,(H3-,25,26,27,32,34,35)/b28-16+