1-(1,3-benzothiazol-2-ylsulfanylmethyl)-6,6,7-triethyl-nonane-1,3,5,7-tetracarboxylate

Systemtic Name: 1-(1,3-benzothiazol-2-ylsulfanylmethyl)-6,6,7-triethyl-nonane-1,3,5,7-tetracarboxylate Openeye Name: 1-(1,3-benzothiazol-2-ylsulfanylmethyl)-6,6,7-triethyl-nonane-1,3,5,7-tetracarboxylate CAS Name: 1-[(1,3-benzothiazol-2-ylthio)methyl]-6,6,7-triethylnonane-1,3,5,7-tetracarboxylate IUPAC Name: 1-(1,3-benzothiazol-2-ylsulfanylmethyl)-6,6,7-triethylnonane-1,3,5,7-tetracarboxylate Traditional Name: 1-[(1,3-benzothiazol-2-ylthio)methyl]-6,6,7-triethyl-nonane-1,3,5,7-tetracarboxylate Formula: C27H33NO8S2-4 MolecularWeight: 563.68282

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)(C(CC(CC(CSC1=NC2=CC=CC=C2S1)C(=O)[O-])C(=O)[O-])C(=O)[O-])C(CC)(CC)C(=O)[O-]

Isomeric SMILES

CCC(CC)(C(CC(CC(CSC1=NC2=CC=CC=C2S1)C(=O)[O-])C(=O)[O-])C(=O)[O-])C(CC)(CC)C(=O)[O-]

InChI

InChI=1S/C27H37NO8S2/c1-5-26(6-2,27(7-3,8-4)24(35)36)18(23(33)34)14-16(21(29)30)13-17(22(31)32)15-37-25-28-19-11-9-10-12-20(19)38-25/h9-12,16-18H,5-8,13-15H2,1-4H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36)/p-4