2-[3-(azepan-1-yl)propylsulfanyl]-1,3-benzothiazole; ethanedioic acid

Systemtic Name: 2-[3-(azepan-1-yl)propylsulfanyl]-1,3-benzothiazole; ethanedioic acid Openeye Name: 2-[3-(azepan-1-yl)propylsulfanyl]-1,3-benzothiazole; oxalic acid CAS Name: 2-[3-(1-azepanyl)propylthio]-1,3-benzothiazole; oxalic acid IUPAC Name: 2-[3-(azepan-1-yl)propylsulfanyl]-1,3-benzothiazole; oxalic acid Traditional Name: 2-[3-(azepan-1-yl)propylthio]-1,3-benzothiazole; oxalic acid Formula: C18H24N2O4S2 MolecularWeight: 396.52416

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)CCCSC2=NC3=CC=CC=C3S2.C(=O)(C(=O)O)O

Isomeric SMILES

C1CCCN(CC1)CCCSC2=NC3=CC=CC=C3S2.C(=O)(C(=O)O)O

InChI

InChI=1S/C16H22N2S2.C2H2O4/c1-2-6-11-18(10-5-1)12-7-13-19-16-17-14-8-3-4-9-15(14)20-16;3-1(4)2(5)6/h3-4,8-9H,1-2,5-7,10-13H2;(H,3,4)(H,5,6)