2,2-dibutyl-3-[(6-methoxycarbonyl-1,3-benzothiazol-2-yl)sulfanylmethyl]butanedioic acid

Systemtic Name: 2,2-dibutyl-3-[(6-methoxycarbonyl-1,3-benzothiazol-2-yl)sulfanylmethyl]butanedioic acid Openeye Name: 2,2-dibutyl-3-[(6-methoxycarbonyl-1,3-benzothiazol-2-yl)sulfanylmethyl]butanedioic acid CAS Name: 2,2-dibutyl-3-[[(6-methoxycarbonyl-1,3-benzothiazol-2-yl)thio]methyl]butanedioic acid IUPAC Name: 2,2-dibutyl-3-[(6-methoxycarbonyl-1,3-benzothiazol-2-yl)sulfanylmethyl]butanedioic acid Traditional Name: 2,2-dibutyl-3-[[(6-carbomethoxy-1,3-benzothiazol-2-yl)thio]methyl]succinic acid Formula: C22H29NO6S2 MolecularWeight: 467.59876

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CCCC)(C(CSC1=NC2=C(S1)C=C(C=C2)C(=O)OC)C(=O)O)C(=O)O

Isomeric SMILES

CCCCC(CCCC)(C(CSC1=NC2=C(S1)C=C(C=C2)C(=O)OC)C(=O)O)C(=O)O

InChI

InChI=1S/C22H29NO6S2/c1-4-6-10-22(20(27)28,11-7-5-2)15(18(24)25)13-30-21-23-16-9-8-14(19(26)29-3)12-17(16)31-21/h8-9,12,15H,4-7,10-11,13H2,1-3H3,(H,24,25)(H,27,28)