calcium 2-(1,3-benzoxazol-2-ylsulfanylmethyl)butanedioate

Systemtic Name: calcium 2-(1,3-benzoxazol-2-ylsulfanylmethyl)butanedioate Openeye Name: calcium 2-(1,3-benzoxazol-2-ylsulfanylmethyl)butanedioate CAS Name: calcium 2-[(1,3-benzoxazol-2-ylthio)methyl]butanedioate IUPAC Name: calcium 2-(1,3-benzoxazol-2-ylsulfanylmethyl)butanedioate Traditional Name: calcium 2-[(1,3-benzoxazol-2-ylthio)methyl]succinate Formula: C12H9CaNO5S MolecularWeight: 319.34656

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=C(O2)SCC(CC(=O)[O-])C(=O)[O-].[Ca+2]

Isomeric SMILES

C1=CC=C2C(=C1)N=C(O2)SCC(CC(=O)[O-])C(=O)[O-].[Ca+2]

InChI

InChI=1S/C12H11NO5S.Ca/c14-10(15)5-7(11(16)17)6-19-12-13-8-3-1-2-4-9(8)18-12;/h1-4,7H,5-6H2,(H,14,15)(H,16,17);/q;+2/p-2