[(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-[carbamimidoyl(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-[carbamimidoyl(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-[carbamimidoyl(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-[carbamimidoyl(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-[carbamimidoyl(methyl)amino]propyl]-dimethylazanium Traditional Name: 3-[amidino(methyl)amino]propyl-[(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]-dimethyl-ammonium Formula: C26H34N7O4S3+ MolecularWeight: 604.78766

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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)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)N

InChI

InChI=1S/C26H33N7O4S3/c1-31(25(27)28)11-7-13-33(2,3)12-6-8-16-14-38-23-20(22(35)32(23)21(16)24(36)37)30-19(34)15-39-26-29-17-9-4-5-10-18(17)40-26/h4-6,8-10,20,23H,7,11-15H2,1-3H3,(H4-,27,28,30,34,36,37)/p+1/b8-6+