4-[1-(1,3-benzothiazol-2-ylsulfanyl)-4-butoxy-2-butoxycarbonyl-4-oxidanylidene-butyl]benzene-1,3-dicarboxylic acid

Systemtic Name: 4-[1-(1,3-benzothiazol-2-ylsulfanyl)-4-butoxy-2-butoxycarbonyl-4-oxidanylidene-butyl]benzene-1,3-dicarboxylic acid Openeye Name: 4-[1-(1,3-benzothiazol-2-ylsulfanyl)-4-butoxy-2-butoxycarbonyl-4-oxo-butyl]benzene-1,3-dicarboxylic acid CAS Name: 4-[1-(1,3-benzothiazol-2-ylthio)-4-butoxy-2-[butoxy(oxo)methyl]-4-oxobutyl]benzene-1,3-dicarboxylic acid IUPAC Name: 4-[1-(1,3-benzothiazol-2-ylsulfanyl)-4-butoxy-2-butoxycarbonyl-4-oxobutyl]benzene-1,3-dicarboxylic acid Traditional Name: 4-[1-(1,3-benzothiazol-2-ylthio)-4-butoxy-2-butoxycarbonyl-4-keto-butyl]isophthalic acid Formula: C28H31NO8S2 MolecularWeight: 573.67764

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)CC(C(C1=C(C=C(C=C1)C(=O)O)C(=O)O)SC2=NC3=CC=CC=C3S2)C(=O)OCCCC

Isomeric SMILES

CCCCOC(=O)CC(C(C1=C(C=C(C=C1)C(=O)O)C(=O)O)SC2=NC3=CC=CC=C3S2)C(=O)OCCCC

InChI

InChI=1S/C28H31NO8S2/c1-3-5-13-36-23(30)16-20(27(35)37-14-6-4-2)24(39-28-29-21-9-7-8-10-22(21)38-28)18-12-11-17(25(31)32)15-19(18)26(33)34/h7-12,15,20,24H,3-6,13-14,16H2,1-2H3,(H,31,32)(H,33,34)