3-[(3-azanylbenzotriazol-1-ium-1-yl)methyl]-7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: 3-[(3-azanylbenzotriazol-1-ium-1-yl)methyl]-7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: 3-[(3-aminobenzotriazol-1-ium-1-yl)methyl]-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: 3-[(3-amino-1-benzotriazol-1-iumyl)methyl]-7-[[(2E)-2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name: 3-[(3-aminobenzotriazol-1-ium-1-yl)methyl]-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: 3-[(3-aminobenzotriazol-1-ium-1-yl)methyl]-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-methyloximino-acetyl]amino]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Formula: C20H19N9O5S2 MolecularWeight: 529.55216

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Descriptors Computed from Structure

Canonical SMILES:

CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=NN(C5=CC=CC=C54)N)C(=O)[O-]

Isomeric SMILES

CO/N=C(\C1=CSC(=N1)N)/C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=NN(C5=CC=CC=C54)N)C(=O)[O-]

InChI

InChI=1S/C20H19N9O5S2/c1-34-25-13(10-8-36-20(21)23-10)16(30)24-14-17(31)28-15(19(32)33)9(7-35-18(14)28)6-27-11-4-2-3-5-12(11)29(22)26-27/h2-5,8,14,18H,6-7H2,1H3,(H5-,21,22,23,24,26,30,32,33)/b25-13+