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

Systemtic Name: 5-[2-[ethanoyl(phenoxy)amino]-1-sulfo-azetidin-2-yl]-4-methanethioyl-2-piperazin-1-yl-1-sulfanylidene-4H-quinolin-1-ium-3-carboxylic acid Openeye Name: 5-[2-[acetyl(phenoxy)amino]-1-sulfo-azetidin-2-yl]-4-methanethioyl-2-piperazin-1-yl-1-thioxo-4H-quinolin-1-ium-3-carboxylic acid CAS Name: 5-[2-[acetyl(phenoxy)amino]-1-sulfo-2-azetidinyl]-4-methanethioyl-2-(1-piperazinyl)-1-sulfanylidene-4H-quinolin-1-ium-3-carboxylic acid IUPAC Name: 5-[2-[acetyl(phenoxy)amino]-1-sulfoazetidin-2-yl]-4-methanethioyl-2-piperazin-1-yl-1-sulfanylidene-4H-quinolin-1-ium-3-carboxylic acid Traditional Name: 5-[2-[acetyl(phenoxy)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:

CC(=O)N(C1(CCN1S(=O)(=O)O)C2=C3C(C(=C([N+](=S)C3=CC=C2)N4CCNCC4)C(=O)O)C=S)OC5=CC=CC=C5

Isomeric SMILES

CC(=O)N(C1(CCN1S(=O)(=O)O)C2=C3C(C(=C([N+](=S)C3=CC=C2)N4CCNCC4)C(=O)O)C=S)OC5=CC=CC=C5

InChI

InChI=1S/C26H27N5O7S3/c1-17(32)31(38-18-6-3-2-4-7-18)26(10-13-29(26)41(35,36)37)20-8-5-9-21-22(20)19(16-39)23(25(33)34)24(30(21)40)28-14-11-27-12-15-28/h2-9,16,19,27H,10-15H2,1H3,(H-,33,34,35,36,37)/p+1