calcium 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-methyl-4-oxidanyl-4-oxidanylidene-butanoate

Systemtic Name: calcium 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-methyl-4-oxidanyl-4-oxidanylidene-butanoate Openeye Name: calcium 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-hydroxy-3-methyl-4-oxo-butanoate CAS Name: calcium 2-[(1,3-benzothiazol-2-ylthio)methyl]-4-hydroxy-3-methyl-4-oxobutanoate IUPAC Name: calcium 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-hydroxy-3-methyl-4-oxobutanoate Traditional Name: calcium 2-[(1,3-benzothiazol-2-ylthio)methyl]-4-hydroxy-4-keto-3-methyl-butyrate Formula: C26H24CaN2O8S4 MolecularWeight: 660.81536

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(CSC1=NC2=CC=CC=C2S1)C(=O)[O-])C(=O)O.CC(C(CSC1=NC2=CC=CC=C2S1)C(=O)[O-])C(=O)O.[Ca+2]

Isomeric SMILES

CC(C(CSC1=NC2=CC=CC=C2S1)C(=O)[O-])C(=O)O.CC(C(CSC1=NC2=CC=CC=C2S1)C(=O)[O-])C(=O)O.[Ca+2]

InChI

InChI=1S/2C13H13NO4S2.Ca/c2*1-7(11(15)16)8(12(17)18)6-19-13-14-9-4-2-3-5-10(9)20-13;/h2*2-5,7-8H,6H2,1H3,(H,15,16)(H,17,18);/q;;+2/p-2