5-(1H-imidazol-2-ylsulfanyl)-2,2,3,3-tetrakis(oxidanyl)naphthalene-1,4-dione

Systemtic Name: 5-(1H-imidazol-2-ylsulfanyl)-2,2,3,3-tetrakis(oxidanyl)naphthalene-1,4-dione Openeye Name: 2,2,3,3-tetrahydroxy-5-(1H-imidazol-2-ylsulfanyl)tetralin-1,4-dione CAS Name: 2,2,3,3-tetrahydroxy-5-(1H-imidazol-2-ylthio)naphthalene-1,4-dione IUPAC Name: 2,2,3,3-tetrahydroxy-5-(1H-imidazol-2-ylsulfanyl)naphthalene-1,4-dione Traditional Name: 2,2,3,3-tetrahydroxy-5-(1H-imidazol-2-ylthio)tetralin-1,4-quinone Formula: C13H10N2O6S MolecularWeight: 322.2933

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C(=C1)SC3=NC=CN3)C(=O)C(C(C2=O)(O)O)(O)O

Isomeric SMILES

C1=CC2=C(C(=C1)SC3=NC=CN3)C(=O)C(C(C2=O)(O)O)(O)O

InChI

InChI=1S/C13H10N2O6S/c16-9-6-2-1-3-7(22-11-14-4-5-15-11)8(6)10(17)13(20,21)12(9,18)19/h1-5,18-21H,(H,14,15)