7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethanoylamino]-3-[(E)-3-[1,3-bis(oxidanyl)propan-2-yl-dimethyl-azaniumyl]prop-1-enyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethanoylamino]-3-[(E)-3-[1,3-bis(oxidanyl)propan-2-yl-dimethyl-azaniumyl]prop-1-enyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: 7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-[(E)-3-[[2-hydroxy-1-(hydroxymethyl)ethyl]-dimethyl-ammonio]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: 7-[[2-(1,3-benzothiazol-2-ylthio)-1-oxoethyl]amino]-3-[(E)-3-[1,3-dihydroxypropan-2-yl(dimethyl)ammonio]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name: 7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-[(E)-3-[1,3-dihydroxypropan-2-yl(dimethyl)azaniumyl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: 7-[[2-(1,3-benzothiazol-2-ylthio)acetyl]amino]-3-[(E)-3-[(2-hydroxy-1-methylol-ethyl)-dimethyl-ammonio]prop-1-enyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Formula: C24H28N4O6S3 MolecularWeight: 564.69732

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Descriptors Computed from Structure

Canonical SMILES:

C[N+](C)(CC=CC1=C(N2C(C(C2=O)NC(=O)CSC3=NC4=CC=CC=C4S3)SC1)C(=O)[O-])C(CO)CO

Isomeric SMILES

C[N+](C)(C/C=C/C1=C(N2C(C(C2=O)NC(=O)CSC3=NC4=CC=CC=C4S3)SC1)C(=O)[O-])C(CO)CO

InChI

InChI=1S/C24H28N4O6S3/c1-28(2,15(10-29)11-30)9-5-6-14-12-35-22-19(21(32)27(22)20(14)23(33)34)26-18(31)13-36-24-25-16-7-3-4-8-17(16)37-24/h3-8,15,19,22,29-30H,9-13H2,1-2H3,(H-,26,31,33,34)/b6-5+