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

Systemtic Name: 2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-(4-phenethyloxyphenyl)propanoic acid Openeye Name: 2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-(4-phenethyloxyphenyl)propanoic acid CAS Name: 2-[[2-(heptylthio)-1,3-benzothiazol-6-yl]sulfonylamino]-3-(4-phenethyloxyphenyl)propanoic acid IUPAC Name: 2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-3-(4-phenethyloxyphenyl)propanoic acid Traditional Name: 2-[[2-(heptylthio)-1,3-benzothiazol-6-yl]sulfonylamino]-3-(4-phenethyloxyphenyl)propionic acid Formula: C31H36N2O5S3 MolecularWeight: 612.82294

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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)OCCC4=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)OCCC4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C31H36N2O5S3/c1-2-3-4-5-9-20-39-31-32-27-17-16-26(22-29(27)40-31)41(36,37)33-28(30(34)35)21-24-12-14-25(15-13-24)38-19-18-23-10-7-6-8-11-23/h6-8,10-17,22,28,33H,2-5,9,18-21H2,1H3,(H,34,35)