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

Systemtic Name: 2-[[2-(cyclohexylmethylsulfanyl)-1,3-benzothiazol-6-yl]sulfonylamino]propanoic acid Openeye Name: 2-[[2-(cyclohexylmethylsulfanyl)-1,3-benzothiazol-6-yl]sulfonylamino]propanoic acid CAS Name: 2-[[2-(cyclohexylmethylthio)-1,3-benzothiazol-6-yl]sulfonylamino]propanoic acid IUPAC Name: 2-[[2-(cyclohexylmethylsulfanyl)-1,3-benzothiazol-6-yl]sulfonylamino]propanoic acid Traditional Name: 2-[[2-(cyclohexylmethylthio)-1,3-benzothiazol-6-yl]sulfonylamino]propionic acid Formula: C17H22N2O4S3 MolecularWeight: 414.56258

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)O)NS(=O)(=O)C1=CC2=C(C=C1)N=C(S2)SCC3CCCCC3

Isomeric SMILES

CC(C(=O)O)NS(=O)(=O)C1=CC2=C(C=C1)N=C(S2)SCC3CCCCC3

InChI

InChI=1S/C17H22N2O4S3/c1-11(16(20)21)19-26(22,23)13-7-8-14-15(9-13)25-17(18-14)24-10-12-5-3-2-4-6-12/h7-9,11-12,19H,2-6,10H2,1H3,(H,20,21)