3-(1,3-benzothiazol-2-ylsulfanyloxycarbonyl)-4-butyl-2-methyl-oct-3-enoic acid

Systemtic Name: 3-(1,3-benzothiazol-2-ylsulfanyloxycarbonyl)-4-butyl-2-methyl-oct-3-enoic acid Openeye Name: 3-(1,3-benzothiazol-2-ylsulfanyloxycarbonyl)-4-butyl-2-methyl-oct-3-enoic acid CAS Name: 3-[(1,3-benzothiazol-2-ylthio)oxy-oxomethyl]-4-butyl-2-methyl-3-octenoic acid IUPAC Name: 3-(1,3-benzothiazol-2-ylsulfanyloxycarbonyl)-4-butyl-2-methyloct-3-enoic acid Traditional Name: 3-(1,3-benzothiazol-2-ylthio)oxycarbonyl-4-butyl-2-methyl-oct-3-enoic acid Formula: C21H27NO4S2 MolecularWeight: 421.57338

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(=C(C(C)C(=O)O)C(=O)OSC1=NC2=CC=CC=C2S1)CCCC

Isomeric SMILES

CCCCC(=C(C(C)C(=O)O)C(=O)OSC1=NC2=CC=CC=C2S1)CCCC

InChI

InChI=1S/C21H27NO4S2/c1-4-6-10-15(11-7-5-2)18(14(3)19(23)24)20(25)26-28-21-22-16-12-8-9-13-17(16)27-21/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,23,24)