3-(1,3-benzothiazol-2-ylsulfanyl)-4-(octan-3-ylamino)-4-oxidanylidene-butanoic acid

Systemtic Name: 3-(1,3-benzothiazol-2-ylsulfanyl)-4-(octan-3-ylamino)-4-oxidanylidene-butanoic acid Openeye Name: 3-(1,3-benzothiazol-2-ylsulfanyl)-4-(1-ethylhexylamino)-4-oxo-butanoic acid CAS Name: 3-(1,3-benzothiazol-2-ylthio)-4-(octan-3-ylamino)-4-oxobutanoic acid IUPAC Name: 3-(1,3-benzothiazol-2-ylsulfanyl)-4-(octan-3-ylamino)-4-oxobutanoic acid Traditional Name: 3-(1,3-benzothiazol-2-ylthio)-4-(1-ethylhexylamino)-4-keto-butyric acid Formula: C19H26N2O3S2 MolecularWeight: 394.55134

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(CC)NC(=O)C(CC(=O)O)SC1=NC2=CC=CC=C2S1

Isomeric SMILES

CCCCCC(CC)NC(=O)C(CC(=O)O)SC1=NC2=CC=CC=C2S1

InChI

InChI=1S/C19H26N2O3S2/c1-3-5-6-9-13(4-2)20-18(24)16(12-17(22)23)26-19-21-14-10-7-8-11-15(14)25-19/h7-8,10-11,13,16H,3-6,9,12H2,1-2H3,(H,20,24)(H,22,23)