2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid

Systemtic Name: 2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid Openeye Name: 3-(4-benzyloxyphenyl)-2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid CAS Name: 2-[[2-(heptylthio)-1,3-benzothiazol-6-yl]sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid IUPAC Name: 2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid Traditional Name: 3-(4-benzoxyphenyl)-2-[[2-(heptylthio)-1,3-benzothiazol-6-yl]sulfonylamino]propionic acid Formula: C30H34N2O5S3 MolecularWeight: 598.79636

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCSC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)NC(CC3=CC=C(C=C3)OCC4=CC=CC=C4)C(=O)O

Isomeric SMILES

CCCCCCCSC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)NC(CC3=CC=C(C=C3)OCC4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C30H34N2O5S3/c1-2-3-4-5-9-18-38-30-31-26-17-16-25(20-28(26)39-30)40(35,36)32-27(29(33)34)19-22-12-14-24(15-13-22)37-21-23-10-7-6-8-11-23/h6-8,10-17,20,27,32H,2-5,9,18-19,21H2,1H3,(H,33,34)