2-[1-oxidanyl-1,4-bis(oxidanylidene)-4-sulfanyl-butan-2-yl]-1,3-benzothiazole-5-carboxylic acid

Systemtic Name: 2-[1-oxidanyl-1,4-bis(oxidanylidene)-4-sulfanyl-butan-2-yl]-1,3-benzothiazole-5-carboxylic acid Openeye Name: 2-(1-carboxy-3-oxo-3-sulfanyl-propyl)-1,3-benzothiazole-5-carboxylic acid CAS Name: 2-(1-hydroxy-4-mercapto-1,4-dioxobutan-2-yl)-1,3-benzothiazole-5-carboxylic acid IUPAC Name: 2-(1-hydroxy-1,4-dioxo-4-sulfanylbutan-2-yl)-1,3-benzothiazole-5-carboxylic acid Traditional Name: 2-(1-carboxy-3-keto-3-mercapto-propyl)-1,3-benzothiazole-5-carboxylic acid Formula: C12H9NO5S2 MolecularWeight: 311.33356

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C=C1C(=O)O)N=C(S2)C(CC(=O)S)C(=O)O

Isomeric SMILES

C1=CC2=C(C=C1C(=O)O)N=C(S2)C(CC(=O)S)C(=O)O

InChI

InChI=1S/C12H9NO5S2/c14-9(19)4-6(12(17)18)10-13-7-3-5(11(15)16)1-2-8(7)20-10/h1-3,6H,4H2,(H,14,19)(H,15,16)(H,17,18)