2-[[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methyl-butanoic acid

Systemtic Name: 2-[[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methyl-butanoic acid Openeye Name: 2-[[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methyl-butanoic acid CAS Name: 2-[[2-[(4-methoxyphenyl)methylthio]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid IUPAC Name: 2-[[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid Traditional Name: 3-methyl-2-[[2-(p-anisylthio)-1,3-benzothiazol-6-yl]sulfonylamino]butyric acid Formula: C20H22N2O5S3 MolecularWeight: 466.59408

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)O)NS(=O)(=O)C1=CC2=C(C=C1)N=C(S2)SCC3=CC=C(C=C3)OC

Isomeric SMILES

CC(C)C(C(=O)O)NS(=O)(=O)C1=CC2=C(C=C1)N=C(S2)SCC3=CC=C(C=C3)OC

InChI

InChI=1S/C20H22N2O5S3/c1-12(2)18(19(23)24)22-30(25,26)15-8-9-16-17(10-15)29-20(21-16)28-11-13-4-6-14(27-3)7-5-13/h4-10,12,18,22H,11H2,1-3H3,(H,23,24)