2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-methyl-butanoic acid

Systemtic Name: 2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-methyl-butanoic acid Openeye Name: 2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-methyl-butanoic acid CAS Name: 2-[[2-(heptylthio)-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid IUPAC Name: 2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbutanoic acid Traditional Name: 2-[[2-(heptylthio)-1,3-benzothiazol-6-yl]sulfonylamino]-3-methyl-butyric acid Formula: C19H28N2O4S3 MolecularWeight: 444.63162

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCSC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)NC(C(C)C)C(=O)O

Isomeric SMILES

CCCCCCCSC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)NC(C(C)C)C(=O)O

InChI

InChI=1S/C19H28N2O4S3/c1-4-5-6-7-8-11-26-19-20-15-10-9-14(12-16(15)27-19)28(24,25)21-17(13(2)3)18(22)23/h9-10,12-13,17,21H,4-8,11H2,1-3H3,(H,22,23)