N-octadecylmethanamide; 3-[[4-[(phenylmethyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid

Systemtic Name: N-octadecylmethanamide; 3-[[4-[(phenylmethyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid Openeye Name: 3-[[4-(benzylamino)-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid; N-octadecylformamide CAS Name: N-octadecylformamide; 3-[[4-[(phenylmethyl)amino]-1,3-benzothiazol-2-yl]thio]propanoic acid IUPAC Name: 3-[[4-(benzylamino)-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid; N-octadecylformamide Traditional Name: 3-[[4-(benzylamino)-1,3-benzothiazol-2-yl]thio]propionic acid; N-stearylformamide Formula: C36H55N3O3S2 MolecularWeight: 641.9702

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCNC=O.C1=CC=C(C=C1)CNC2=C3C(=CC=C2)SC(=N3)SCCC(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCCNC=O.C1=CC=C(C=C1)CNC2=C3C(=CC=C2)SC(=N3)SCCC(=O)O

InChI

InChI=1S/C19H39NO.C17H16N2O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21;20-15(21)9-10-22-17-19-16-13(7-4-8-14(16)23-17)18-11-12-5-2-1-3-6-12/h19H,2-18H2,1H3,(H,20,21);1-8,18H,9-11H2,(H,20,21)