calcium 3-(1,3-benzothiazol-2-yl)-4-oxidanylidene-4-sulfanyl-butanethioate

Systemtic Name: calcium 3-(1,3-benzothiazol-2-yl)-4-oxidanylidene-4-sulfanyl-butanethioate Openeye Name: calcium 3-(1,3-benzothiazol-2-yl)-4-oxo-4-sulfanyl-butanethioate CAS Name: calcium 3-(1,3-benzothiazol-2-yl)-4-mercapto-4-oxobutanethioate IUPAC Name: calcium 3-(1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanethioate Traditional Name: calcium 3-(1,3-benzothiazol-2-yl)-4-keto-4-mercapto-thiobutyrate Formula: C22H16CaN2O4S6 MolecularWeight: 604.84144

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=C(S2)C(CC(=S)[O-])C(=O)S.C1=CC=C2C(=C1)N=C(S2)C(CC(=S)[O-])C(=O)S.[Ca+2]

Isomeric SMILES

C1=CC=C2C(=C1)N=C(S2)C(CC(=S)[O-])C(=O)S.C1=CC=C2C(=C1)N=C(S2)C(CC(=S)[O-])C(=O)S.[Ca+2]

InChI

InChI=1S/2C11H9NO2S3.Ca/c2*13-9(15)5-6(11(14)16)10-12-7-3-1-2-4-8(7)17-10;/h2*1-4,6H,5H2,(H,13,15)(H,14,16);/q;;+2/p-2