4-methanethioyl-5-[2-(2-phenoxyethanoylamino)-1-sulfo-azetidin-2-yl]-2-piperazin-1-yl-1-sulfanylidene-4H-quinolin-1-ium-3-carboxylic acid

Systemtic Name: 4-methanethioyl-5-[2-(2-phenoxyethanoylamino)-1-sulfo-azetidin-2-yl]-2-piperazin-1-yl-1-sulfanylidene-4H-quinolin-1-ium-3-carboxylic acid Openeye Name: 4-methanethioyl-5-[2-[(2-phenoxyacetyl)amino]-1-sulfo-azetidin-2-yl]-2-piperazin-1-yl-1-thioxo-4H-quinolin-1-ium-3-carboxylic acid CAS Name: 4-methanethioyl-5-[2-[(1-oxo-2-phenoxyethyl)amino]-1-sulfo-2-azetidinyl]-2-(1-piperazinyl)-1-sulfanylidene-4H-quinolin-1-ium-3-carboxylic acid IUPAC Name: 4-methanethioyl-5-[2-[(2-phenoxyacetyl)amino]-1-sulfoazetidin-2-yl]-2-piperazin-1-yl-1-sulfanylidene-4H-quinolin-1-ium-3-carboxylic acid Traditional Name: 5-[2-[(2-phenoxyacetyl)amino]-1-sulfo-azetidin-2-yl]-2-piperazino-4-thioformyl-1-thioxo-4H-quinolin-1-ium-3-carboxylic acid Formula: C26H28N5O7S3+ MolecularWeight: 618.72482

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(C1(C2=C3C(C(=C([N+](=S)C3=CC=C2)N4CCNCC4)C(=O)O)C=S)NC(=O)COC5=CC=CC=C5)S(=O)(=O)O

Isomeric SMILES

C1CN(C1(C2=C3C(C(=C([N+](=S)C3=CC=C2)N4CCNCC4)C(=O)O)C=S)NC(=O)COC5=CC=CC=C5)S(=O)(=O)O

InChI

InChI=1S/C26H27N5O7S3/c32-21(15-38-17-5-2-1-3-6-17)28-26(9-12-30(26)41(35,36)37)19-7-4-8-20-22(19)18(16-39)23(25(33)34)24(31(20)40)29-13-10-27-11-14-29/h1-8,16,18,27H,9-15H2,(H2-,28,32,33,34,35,36,37)/p+1