2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-4-methyl-pentanoic acid

Systemtic Name: 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-4-methyl-pentanoic acid Openeye Name: 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-4-methyl-pentanoic acid CAS Name: 2-[[2-(hexylthio)-1,3-benzothiazol-6-yl]sulfonylamino]-4-methylpentanoic acid IUPAC Name: 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-4-methylpentanoic acid Traditional Name: 2-[[2-(hexylthio)-1,3-benzothiazol-6-yl]sulfonylamino]-4-methyl-valeric acid Formula: C19H28N2O4S3 MolecularWeight: 444.63162

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCSC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)NC(CC(C)C)C(=O)O

Isomeric SMILES

CCCCCCSC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)NC(CC(C)C)C(=O)O

InChI

InChI=1S/C19H28N2O4S3/c1-4-5-6-7-10-26-19-20-15-9-8-14(12-17(15)27-19)28(24,25)21-16(18(22)23)11-13(2)3/h8-9,12-13,16,21H,4-7,10-11H2,1-3H3,(H,22,23)