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

Systemtic Name: calcium 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxy-4-oxidanylidene-butanoate Openeye Name: calcium 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxy-4-oxo-butanoate CAS Name: calcium 3-[(1,3-benzothiazol-2-ylthio)methyl]-4-methoxy-4-oxobutanoate IUPAC Name: calcium 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxy-4-oxobutanoate Traditional Name: calcium 3-[(1,3-benzothiazol-2-ylthio)methyl]-4-keto-4-methoxy-butyrate Formula: C13H12CaNO4S2+ MolecularWeight: 350.44668

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H13NO4S2.Ca/c1-18-12(17)8(6-11(15)16)7-19-13-14-9-4-2-3-5-10(9)20-13;/h2-5,8H,6-7H2,1H3,(H,15,16);/q;+2/p-1