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

Systemtic Name: 2-[[2-(cyclohexylmethylsulfanyl)-1,3-benzothiazol-6-yl]sulfonylamino]-3-phenyl-propanoic acid Openeye Name: 2-[[2-(cyclohexylmethylsulfanyl)-1,3-benzothiazol-6-yl]sulfonylamino]-3-phenyl-propanoic acid CAS Name: 2-[[2-(cyclohexylmethylthio)-1,3-benzothiazol-6-yl]sulfonylamino]-3-phenylpropanoic acid IUPAC Name: 2-[[2-(cyclohexylmethylsulfanyl)-1,3-benzothiazol-6-yl]sulfonylamino]-3-phenylpropanoic acid Traditional Name: 2-[[2-(cyclohexylmethylthio)-1,3-benzothiazol-6-yl]sulfonylamino]-3-phenyl-propionic acid Formula: C23H26N2O4S3 MolecularWeight: 490.65854

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)CSC2=NC3=C(S2)C=C(C=C3)S(=O)(=O)NC(CC4=CC=CC=C4)C(=O)O

Isomeric SMILES

C1CCC(CC1)CSC2=NC3=C(S2)C=C(C=C3)S(=O)(=O)NC(CC4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C23H26N2O4S3/c26-22(27)20(13-16-7-3-1-4-8-16)25-32(28,29)18-11-12-19-21(14-18)31-23(24-19)30-15-17-9-5-2-6-10-17/h1,3-4,7-8,11-12,14,17,20,25H,2,5-6,9-10,13,15H2,(H,26,27)