dialuminum 2-(1,3-benzothiazol-2-ylsulfanylmethyl)butanedioate

Systemtic Name: dialuminum 2-(1,3-benzothiazol-2-ylsulfanylmethyl)butanedioate Openeye Name: dialuminum 2-(1,3-benzothiazol-2-ylsulfanylmethyl)butanedioate CAS Name: dialuminum 2-[(1,3-benzothiazol-2-ylthio)methyl]butanedioate IUPAC Name: dialuminum 2-(1,3-benzothiazol-2-ylsulfanylmethyl)butanedioate Traditional Name: dialuminum 2-[(1,3-benzothiazol-2-ylthio)methyl]succinate Formula: C36H27Al2N3O12S6 MolecularWeight: 939.965556

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=C(S2)SCC(CC(=O)[O-])C(=O)[O-].C1=CC=C2C(=C1)N=C(S2)SCC(CC(=O)[O-])C(=O)[O-].C1=CC=C2C(=C1)N=C(S2)SCC(CC(=O)[O-])C(=O)[O-].[Al+3].[Al+3]

Isomeric SMILES

C1=CC=C2C(=C1)N=C(S2)SCC(CC(=O)[O-])C(=O)[O-].C1=CC=C2C(=C1)N=C(S2)SCC(CC(=O)[O-])C(=O)[O-].C1=CC=C2C(=C1)N=C(S2)SCC(CC(=O)[O-])C(=O)[O-].[Al+3].[Al+3]

InChI

InChI=1S/3C12H11NO4S2.2Al/c3*14-10(15)5-7(11(16)17)6-18-12-13-8-3-1-2-4-9(8)19-12;;/h3*1-4,7H,5-6H2,(H,14,15)(H,16,17);;/q;;;2*+3/p-6