aluminum 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-oxidanyl-4-oxidanylidene-3-phenyl-butanoate

Systemtic Name: aluminum 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-oxidanyl-4-oxidanylidene-3-phenyl-butanoate Openeye Name: aluminum 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-hydroxy-4-oxo-3-phenyl-butanoate CAS Name: aluminum 2-[(1,3-benzothiazol-2-ylthio)methyl]-4-hydroxy-4-oxo-3-phenylbutanoate IUPAC Name: aluminum 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-hydroxy-4-oxo-3-phenylbutanoate Traditional Name: aluminum 2-[(1,3-benzothiazol-2-ylthio)methyl]-4-hydroxy-4-keto-3-phenyl-butyrate Formula: C54H42AlN3O12S6 MolecularWeight: 1144.295718

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(C(CSC2=NC3=CC=CC=C3S2)C(=O)[O-])C(=O)O.C1=CC=C(C=C1)C(C(CSC2=NC3=CC=CC=C3S2)C(=O)[O-])C(=O)O.C1=CC=C(C=C1)C(C(CSC2=NC3=CC=CC=C3S2)C(=O)[O-])C(=O)O.[Al+3]

Isomeric SMILES

C1=CC=C(C=C1)C(C(CSC2=NC3=CC=CC=C3S2)C(=O)[O-])C(=O)O.C1=CC=C(C=C1)C(C(CSC2=NC3=CC=CC=C3S2)C(=O)[O-])C(=O)O.C1=CC=C(C=C1)C(C(CSC2=NC3=CC=CC=C3S2)C(=O)[O-])C(=O)O.[Al+3]

InChI

InChI=1S/3C18H15NO4S2.Al/c3*20-16(21)12(15(17(22)23)11-6-2-1-3-7-11)10-24-18-19-13-8-4-5-9-14(13)25-18;/h3*1-9,12,15H,10H2,(H,20,21)(H,22,23);/q;;;+3/p-3