3-[(6-butyl-5-chloranyl-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid; N-octylmethanamide

Systemtic Name: 3-[(6-butyl-5-chloranyl-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid; N-octylmethanamide Openeye Name: 3-[(6-butyl-5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid; N-octylformamide CAS Name: 3-[(6-butyl-5-chloro-1,3-benzothiazol-2-yl)thio]propanoic acid; N-octylformamide IUPAC Name: 3-[(6-butyl-5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid; N-octylformamide Traditional Name: 3-[(6-butyl-5-chloro-1,3-benzothiazol-2-yl)thio]propionic acid; N-octylformamide Formula: C23H35ClN2O3S2 MolecularWeight: 487.1186

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCNC=O.CCCCC1=CC2=C(C=C1Cl)N=C(S2)SCCC(=O)O

Isomeric SMILES

CCCCCCCCNC=O.CCCCC1=CC2=C(C=C1Cl)N=C(S2)SCCC(=O)O

InChI

InChI=1S/C14H16ClNO2S2.C9H19NO/c1-2-3-4-9-7-12-11(8-10(9)15)16-14(20-12)19-6-5-13(17)18;1-2-3-4-5-6-7-8-10-9-11/h7-8H,2-6H2,1H3,(H,17,18);9H,2-8H2,1H3,(H,10,11)