2-(4-bromanyl-5-hexyl-1,3-benzothiazol-2-yl)-4-oxidanylidene-4-sulfanyl-butanoic acid

Systemtic Name: 2-(4-bromanyl-5-hexyl-1,3-benzothiazol-2-yl)-4-oxidanylidene-4-sulfanyl-butanoic acid Openeye Name: 2-(4-bromo-5-hexyl-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanyl-butanoic acid CAS Name: 2-(4-bromo-5-hexyl-1,3-benzothiazol-2-yl)-4-mercapto-4-oxobutanoic acid IUPAC Name: 2-(4-bromo-5-hexyl-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid Traditional Name: 2-(4-bromo-5-hexyl-1,3-benzothiazol-2-yl)-4-keto-4-mercapto-butyric acid Formula: C17H20BrNO3S2 MolecularWeight: 430.3796

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=C(C2=C(C=C1)SC(=N2)C(CC(=O)S)C(=O)O)Br

Isomeric SMILES

CCCCCCC1=C(C2=C(C=C1)SC(=N2)C(CC(=O)S)C(=O)O)Br

InChI

InChI=1S/C17H20BrNO3S2/c1-2-3-4-5-6-10-7-8-12-15(14(10)18)19-16(24-12)11(17(21)22)9-13(20)23/h7-8,11H,2-6,9H2,1H3,(H,20,23)(H,21,22)