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

Systemtic Name: 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-methyl-butanoic acid Openeye Name: 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-methyl-butanoic acid CAS Name: 2-[[2-(hexylthio)-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid IUPAC Name: 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbutanoic acid Traditional Name: 2-[[2-(hexylthio)-1,3-benzothiazol-6-yl]sulfonylamino]-3-methyl-butyric acid Formula: C18H26N2O4S3 MolecularWeight: 430.60504

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H26N2O4S3/c1-4-5-6-7-10-25-18-19-14-9-8-13(11-15(14)26-18)27(23,24)20-16(12(2)3)17(21)22/h8-9,11-12,16,20H,4-7,10H2,1-3H3,(H,21,22)