aluminum 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(ethoxyamino)-3-oxidanylidene-propanoate

Systemtic Name: aluminum 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(ethoxyamino)-3-oxidanylidene-propanoate Openeye Name: aluminum 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(ethoxyamino)-3-oxo-propanoate CAS Name: aluminum 2-[(1,3-benzothiazol-2-ylthio)methyl]-3-(ethoxyamino)-3-oxopropanoate IUPAC Name: aluminum 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(ethoxyamino)-3-oxopropanoate Traditional Name: aluminum 2-[(1,3-benzothiazol-2-ylthio)methyl]-3-(ethoxyamino)-3-keto-propionate Formula: C39H39AlN6O12S6 MolecularWeight: 1003.131498

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Descriptors Computed from Structure

Canonical SMILES:

CCONC(=O)C(CSC1=NC2=CC=CC=C2S1)C(=O)[O-].CCONC(=O)C(CSC1=NC2=CC=CC=C2S1)C(=O)[O-].CCONC(=O)C(CSC1=NC2=CC=CC=C2S1)C(=O)[O-].[Al+3]

Isomeric SMILES

CCONC(=O)C(CSC1=NC2=CC=CC=C2S1)C(=O)[O-].CCONC(=O)C(CSC1=NC2=CC=CC=C2S1)C(=O)[O-].CCONC(=O)C(CSC1=NC2=CC=CC=C2S1)C(=O)[O-].[Al+3]

InChI

InChI=1S/3C13H14N2O4S2.Al/c3*1-2-19-15-11(16)8(12(17)18)7-20-13-14-9-5-3-4-6-10(9)21-13;/h3*3-6,8H,2,7H2,1H3,(H,15,16)(H,17,18);/q;;;+3/p-3