2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]butanedioic acid

Systemtic Name: 2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]butanedioic acid Openeye Name: 2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]butanedioic acid CAS Name: 2-[(1,3-benzothiazol-2-ylthio)-phenylmethyl]butanedioic acid IUPAC Name: 2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]butanedioic acid Traditional Name: 2-[(1,3-benzothiazol-2-ylthio)-phenyl-methyl]succinic acid Formula: C18H15NO4S2 MolecularWeight: 373.446

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(C(CC(=O)O)C(=O)O)SC2=NC3=CC=CC=C3S2

Isomeric SMILES

C1=CC=C(C=C1)C(C(CC(=O)O)C(=O)O)SC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C18H15NO4S2/c20-15(21)10-12(17(22)23)16(11-6-2-1-3-7-11)25-18-19-13-8-4-5-9-14(13)24-18/h1-9,12,16H,10H2,(H,20,21)(H,22,23)