calcium (1E)-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanimidate

Systemtic Name: calcium (1E)-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanimidate Openeye Name: calcium (1E)-N-[4-(5-methyl-3-phenyl-isoxazol-4-yl)phenyl]sulfonylpropanimidate CAS Name: calcium (1E)-N-[4-(5-methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonylpropanimidate IUPAC Name: calcium (1E)-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanimidate Traditional Name: calcium (1E)-N-[4-(5-methyl-3-phenyl-isoxazol-4-yl)phenyl]sulfonylpropionimidate Formula: C38H34CaN4O8S2 MolecularWeight: 778.90656

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=NS(=O)(=O)C1=CC=C(C=C1)C2=C(ON=C2C3=CC=CC=C3)C)[O-].CCC(=NS(=O)(=O)C1=CC=C(C=C1)C2=C(ON=C2C3=CC=CC=C3)C)[O-].[Ca+2]

Isomeric SMILES

CC/C(=N\S(=O)(=O)C1=CC=C(C=C1)C2=C(ON=C2C3=CC=CC=C3)C)/[O-].CC/C(=N\S(=O)(=O)C1=CC=C(C=C1)C2=C(ON=C2C3=CC=CC=C3)C)/[O-].[Ca+2]

InChI

InChI=1S/2C19H18N2O4S.Ca/c2*1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15;/h2*4-12H,3H2,1-2H3,(H,21,22);/q;;+2/p-2