2-[[2-(cyclohexylmethylsulfanyl)-1,3-benzothiazol-6-yl]sulfonyl-(phenylmethyl)amino]propanoic acid

Systemtic Name: 2-[[2-(cyclohexylmethylsulfanyl)-1,3-benzothiazol-6-yl]sulfonyl-(phenylmethyl)amino]propanoic acid Openeye Name: 2-[benzyl-[[2-(cyclohexylmethylsulfanyl)-1,3-benzothiazol-6-yl]sulfonyl]amino]propanoic acid CAS Name: 2-[[2-(cyclohexylmethylthio)-1,3-benzothiazol-6-yl]sulfonyl-(phenylmethyl)amino]propanoic acid IUPAC Name: 2-[benzyl-[[2-(cyclohexylmethylsulfanyl)-1,3-benzothiazol-6-yl]sulfonyl]amino]propanoic acid Traditional Name: 2-[benzyl-[[2-(cyclohexylmethylthio)-1,3-benzothiazol-6-yl]sulfonyl]amino]propionic acid Formula: C24H28N2O4S3 MolecularWeight: 504.68512

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)O)N(CC1=CC=CC=C1)S(=O)(=O)C2=CC3=C(C=C2)N=C(S3)SCC4CCCCC4

Isomeric SMILES

CC(C(=O)O)N(CC1=CC=CC=C1)S(=O)(=O)C2=CC3=C(C=C2)N=C(S3)SCC4CCCCC4

InChI

InChI=1S/C24H28N2O4S3/c1-17(23(27)28)26(15-18-8-4-2-5-9-18)33(29,30)20-12-13-21-22(14-20)32-24(25-21)31-16-19-10-6-3-7-11-19/h2,4-5,8-9,12-14,17,19H,3,6-7,10-11,15-16H2,1H3,(H,27,28)