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

Systemtic Name: 2-[[2-(4-butylphenyl)sulfanyl-1,3-benzothiazol-6-yl]sulfonylamino]-3-methyl-butanoic acid Openeye Name: 2-[[2-(4-butylphenyl)sulfanyl-1,3-benzothiazol-6-yl]sulfonylamino]-3-methyl-butanoic acid CAS Name: 2-[[2-[(4-butylphenyl)thio]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid IUPAC Name: 2-[[2-(4-butylphenyl)sulfanyl-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid Traditional Name: 2-[[2-[(4-butylphenyl)thio]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methyl-butyric acid Formula: C22H26N2O4S3 MolecularWeight: 478.64784

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)SC2=NC3=C(S2)C=C(C=C3)S(=O)(=O)NC(C(C)C)C(=O)O

Isomeric SMILES

CCCCC1=CC=C(C=C1)SC2=NC3=C(S2)C=C(C=C3)S(=O)(=O)NC(C(C)C)C(=O)O

InChI

InChI=1S/C22H26N2O4S3/c1-4-5-6-15-7-9-16(10-8-15)29-22-23-18-12-11-17(13-19(18)30-22)31(27,28)24-20(14(2)3)21(25)26/h7-14,20,24H,4-6H2,1-3H3,(H,25,26)