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

Systemtic Name: 2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-phenyl-propanoic acid Openeye Name: 2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-phenyl-propanoic acid CAS Name: 2-[[2-(pentylthio)-1,3-benzothiazol-6-yl]sulfonylamino]-3-phenylpropanoic acid IUPAC Name: 2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-phenylpropanoic acid Traditional Name: 2-[[2-(amylthio)-1,3-benzothiazol-6-yl]sulfonylamino]-3-phenyl-propionic acid Formula: C21H24N2O4S3 MolecularWeight: 464.62126

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCSC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)NC(CC3=CC=CC=C3)C(=O)O

Isomeric SMILES

CCCCCSC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)NC(CC3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C21H24N2O4S3/c1-2-3-7-12-28-21-22-17-11-10-16(14-19(17)29-21)30(26,27)23-18(20(24)25)13-15-8-5-4-6-9-15/h4-6,8-11,14,18,23H,2-3,7,12-13H2,1H3,(H,24,25)