2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-phenyl-propanoic acid

Systemtic Name: 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-phenyl-propanoic acid Openeye Name: 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-phenyl-propanoic acid CAS Name: 2-[[2-(hexylthio)-1,3-benzothiazol-6-yl]sulfonylamino]-3-phenylpropanoic acid IUPAC Name: 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-phenylpropanoic acid Traditional Name: 2-[[2-(hexylthio)-1,3-benzothiazol-6-yl]sulfonylamino]-3-phenyl-propionic acid Formula: C22H26N2O4S3 MolecularWeight: 478.64784

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCSC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)NC(CC3=CC=CC=C3)C(=O)O

Isomeric SMILES

CCCCCCSC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)NC(CC3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C22H26N2O4S3/c1-2-3-4-8-13-29-22-23-18-12-11-17(15-20(18)30-22)31(27,28)24-19(21(25)26)14-16-9-6-5-7-10-16/h5-7,9-12,15,19,24H,2-4,8,13-14H2,1H3,(H,25,26)