7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethanoylamino]-3-[(E)-3-[4-[[bis(azanyl)methylideneamino]-propyl-carbamoyl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethanoylamino]-3-[(E)-3-[4-[[bis(azanyl)methylideneamino]-propyl-carbamoyl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-[(E)-3-[4-[guanidino(propyl)carbamoyl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 7-[[2-(1,3-benzothiazol-2-ylthio)-1-oxoethyl]amino]-3-[(E)-3-[4-[[(diaminomethylideneamino)-propylamino]-oxomethyl]-1-pyridin-1-iumyl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 7-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-[(E)-3-[4-[(diaminomethylideneamino)-propylcarbamoyl]pyridin-1-ium-1-yl]prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 7-[[2-(1,3-benzothiazol-2-ylthio)acetyl]amino]-3-[(E)-3-[4-[guanidino(propyl)carbamoyl]pyridin-1-ium-1-yl]prop-1-enyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C29H31N8O5S3+ MolecularWeight: 667.80204

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Descriptors Computed from Structure

Canonical SMILES:

CCCN(C(=O)C1=CC=[N+](C=C1)CC=CC2=C(N3C(C(C3=O)NC(=O)CSC4=NC5=CC=CC=C5S4)SC2)C(=O)O)N=C(N)N

Isomeric SMILES

CCCN(C(=O)C1=CC=[N+](C=C1)C/C=C/C2=C(N3C(C(C3=O)NC(=O)CSC4=NC5=CC=CC=C5S4)SC2)C(=O)O)N=C(N)N

InChI

InChI=1S/C29H30N8O5S3/c1-2-11-36(34-28(30)31)24(39)17-9-13-35(14-10-17)12-5-6-18-15-43-26-22(25(40)37(26)23(18)27(41)42)33-21(38)16-44-29-32-19-7-3-4-8-20(19)45-29/h3-10,13-14,22,26H,2,11-12,15-16H2,1H3,(H5-,30,31,33,34,38,41,42)/p+1/b6-5+