[(E)-3-[7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethanoylamino]-2-carboxy-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-[3-[iminomethyl(methyl)amino]propyl]-dimethyl-azanium

Systemtic Name: [(E)-3-[7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethanoylamino]-2-carboxy-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-[3-[iminomethyl(methyl)amino]propyl]-dimethyl-azanium Openeye Name: [(E)-3-[7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]allyl]-[3-[methanimidoyl(methyl)amino]propyl]-dimethyl-ammonium CAS Name: [(E)-3-[7-[[2-(1,3-benzothiazol-2-ylthio)-1-oxoethyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-[3-[methanimidoyl(methyl)amino]propyl]-dimethylammonium IUPAC Name: [(E)-3-[7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]prop-2-enyl]-[3-[methanimidoyl(methyl)amino]propyl]-dimethylazanium Traditional Name: [(E)-3-[7-[[2-(1,3-benzothiazol-2-ylthio)acetyl]amino]-2-carboxy-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]allyl]-[3-[formimidoyl(methyl)amino]propyl]-dimethyl-ammonium Formula: C26H33N6O4S3+ MolecularWeight: 589.77302

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H32N6O4S3/c1-30(16-27)11-7-13-32(2,3)12-6-8-17-14-37-24-21(23(34)31(24)22(17)25(35)36)29-20(33)15-38-26-28-18-9-4-5-10-19(18)39-26/h4-6,8-10,16,21,24,27H,7,11-15H2,1-3H3,(H-,29,33,35,36)/p+1/b8-6+,27-16?