calcium 2-(4-methyl-4-propan-2-yl-5-sulfanylidene-1H-imidazol-2-yl)benzoate

Systemtic Name: calcium 2-(4-methyl-4-propan-2-yl-5-sulfanylidene-1H-imidazol-2-yl)benzoate Openeye Name: calcium 2-(4-isopropyl-4-methyl-5-thioxo-1H-imidazol-2-yl)benzoate CAS Name: calcium 2-(4-methyl-4-propan-2-yl-5-sulfanylidene-1H-imidazol-2-yl)benzoate IUPAC Name: calcium 2-(4-methyl-4-propan-2-yl-5-sulfanylidene-1H-imidazol-2-yl)benzoate Traditional Name: calcium 2-(4-isopropyl-4-methyl-5-thioxo-2-imidazolin-2-yl)benzoate Formula: C28H30CaN4O4S2 MolecularWeight: 590.7702

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1(C(=S)NC(=N1)C2=CC=CC=C2C(=O)[O-])C.CC(C)C1(C(=S)NC(=N1)C2=CC=CC=C2C(=O)[O-])C.[Ca+2]

Isomeric SMILES

CC(C)C1(C(=S)NC(=N1)C2=CC=CC=C2C(=O)[O-])C.CC(C)C1(C(=S)NC(=N1)C2=CC=CC=C2C(=O)[O-])C.[Ca+2]

InChI

InChI=1S/2C14H16N2O2S.Ca/c2*1-8(2)14(3)13(19)15-11(16-14)9-6-4-5-7-10(9)12(17)18;/h2*4-8H,1-3H3,(H,17,18)(H,15,16,19);/q;;+2/p-2