4-[[4,5-bis(2-ethylhexyl)-1,3-benzothiazol-2-yl]sulfanyloxy]-4-oxidanylidene-butanoic acid

Systemtic Name: 4-[[4,5-bis(2-ethylhexyl)-1,3-benzothiazol-2-yl]sulfanyloxy]-4-oxidanylidene-butanoic acid Openeye Name: 4-[[4,5-bis(2-ethylhexyl)-1,3-benzothiazol-2-yl]sulfanyloxy]-4-oxo-butanoic acid CAS Name: 4-[[4,5-bis(2-ethylhexyl)-1,3-benzothiazol-2-yl]thio]oxy-4-oxobutanoic acid IUPAC Name: 4-[[4,5-bis(2-ethylhexyl)-1,3-benzothiazol-2-yl]sulfanyloxy]-4-oxobutanoic acid Traditional Name: 4-[[4,5-bis(2-ethylhexyl)-1,3-benzothiazol-2-yl]thio]oxy-4-keto-butyric acid Formula: C27H41NO4S2 MolecularWeight: 507.74874

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CC)CC1=C(C2=C(C=C1)SC(=N2)SOC(=O)CCC(=O)O)CC(CC)CCCC

Isomeric SMILES

CCCCC(CC)CC1=C(C2=C(C=C1)SC(=N2)SOC(=O)CCC(=O)O)CC(CC)CCCC

InChI

InChI=1S/C27H41NO4S2/c1-5-9-11-19(7-3)17-21-13-14-23-26(22(21)18-20(8-4)12-10-6-2)28-27(33-23)34-32-25(31)16-15-24(29)30/h13-14,19-20H,5-12,15-18H2,1-4H3,(H,29,30)