5-[[4-(1,3-benzothiazol-2-ylsulfanyl)-1-oxidanyl-naphthalen-2-yl]carbonyl-octadecyl-amino]benzene-1,3-dicarboxylic acid

Systemtic Name: 5-[[4-(1,3-benzothiazol-2-ylsulfanyl)-1-oxidanyl-naphthalen-2-yl]carbonyl-octadecyl-amino]benzene-1,3-dicarboxylic acid Openeye Name: 5-[[4-(1,3-benzothiazol-2-ylsulfanyl)-1-hydroxy-naphthalene-2-carbonyl]-octadecyl-amino]benzene-1,3-dicarboxylic acid CAS Name: 5-[[[4-(1,3-benzothiazol-2-ylthio)-1-hydroxy-2-naphthalenyl]-oxomethyl]-octadecylamino]benzene-1,3-dicarboxylic acid IUPAC Name: 5-[[4-(1,3-benzothiazol-2-ylsulfanyl)-1-hydroxynaphthalene-2-carbonyl]-octadecylamino]benzene-1,3-dicarboxylic acid Traditional Name: 5-[[4-(1,3-benzothiazol-2-ylthio)-1-hydroxy-2-naphthoyl]-stearyl-amino]isophthalic acid Formula: C44H52N2O6S2 MolecularWeight: 769.02348

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCN(C1=CC(=CC(=C1)C(=O)O)C(=O)O)C(=O)C2=C(C3=CC=CC=C3C(=C2)SC4=NC5=CC=CC=C5S4)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCCN(C1=CC(=CC(=C1)C(=O)O)C(=O)O)C(=O)C2=C(C3=CC=CC=C3C(=C2)SC4=NC5=CC=CC=C5S4)O

InChI

InChI=1S/C44H52N2O6S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-46(33-28-31(42(49)50)27-32(29-33)43(51)52)41(48)36-30-39(34-22-17-18-23-35(34)40(36)47)54-44-45-37-24-19-20-25-38(37)53-44/h17-20,22-25,27-30,47H,2-16,21,26H2,1H3,(H,49,50)(H,51,52)