2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanedioic acid

Systemtic Name: 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanedioic acid Openeye Name: 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanedioic acid CAS Name: 2-[[2-(hexylthio)-1,3-benzothiazol-6-yl]sulfonylamino]butanedioic acid IUPAC Name: 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanedioic acid Traditional Name: 2-[[2-(hexylthio)-1,3-benzothiazol-6-yl]sulfonylamino]succinic acid Formula: C17H22N2O6S3 MolecularWeight: 446.56138

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCSC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)NC(CC(=O)O)C(=O)O

Isomeric SMILES

CCCCCCSC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)NC(CC(=O)O)C(=O)O

InChI

InChI=1S/C17H22N2O6S3/c1-2-3-4-5-8-26-17-18-12-7-6-11(9-14(12)27-17)28(24,25)19-13(16(22)23)10-15(20)21/h6-7,9,13,19H,2-5,8,10H2,1H3,(H,20,21)(H,22,23)