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

Systemtic Name: 2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanedioic acid Openeye Name: 2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanedioic acid CAS Name: 2-[[2-(pentylthio)-1,3-benzothiazol-6-yl]sulfonylamino]butanedioic acid IUPAC Name: 2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanedioic acid Traditional Name: 2-[[2-(amylthio)-1,3-benzothiazol-6-yl]sulfonylamino]succinic acid Formula: C16H20N2O6S3 MolecularWeight: 432.5348

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H20N2O6S3/c1-2-3-4-7-25-16-17-11-6-5-10(8-13(11)26-16)27(23,24)18-12(15(21)22)9-14(19)20/h5-6,8,12,18H,2-4,7,9H2,1H3,(H,19,20)(H,21,22)