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

Systemtic Name: dialuminum 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-(phenylcarbamoyl)butanedioate Openeye Name: dialuminum 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-(phenylcarbamoyl)butanedioate CAS Name: dialuminum 2-[anilino(oxo)methyl]-2-[(1,3-benzothiazol-2-ylthio)methyl]butanedioate IUPAC Name: dialuminum 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-(phenylcarbamoyl)butanedioate Traditional Name: dialuminum 2-[(1,3-benzothiazol-2-ylthio)methyl]-2-(phenylcarbamoyl)succinate Formula: C57H42Al2N6O15S6 MolecularWeight: 1297.327656

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/3C19H16N2O5S2.2Al/c3*22-15(23)10-19(17(25)26,16(24)20-12-6-2-1-3-7-12)11-27-18-21-13-8-4-5-9-14(13)28-18;;/h3*1-9H,10-11H2,(H,20,24)(H,22,23)(H,25,26);;/q;;;2*+3/p-6