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

Systemtic Name: 2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl-(phenylmethyl)amino]propanoic acid Openeye Name: 2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]propanoic acid CAS Name: 2-[[2-(pentylthio)-1,3-benzothiazol-6-yl]sulfonyl-(phenylmethyl)amino]propanoic acid IUPAC Name: 2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]propanoic acid Traditional Name: 2-[[2-(amylthio)-1,3-benzothiazol-6-yl]sulfonyl-benzyl-amino]propionic acid Formula: C22H26N2O4S3 MolecularWeight: 478.64784

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H26N2O4S3/c1-3-4-8-13-29-22-23-19-12-11-18(14-20(19)30-22)31(27,28)24(16(2)21(25)26)15-17-9-6-5-7-10-17/h5-7,9-12,14,16H,3-4,8,13,15H2,1-2H3,(H,25,26)