2-[(6-ethyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid

Systemtic Name: 2-[(6-ethyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid Openeye Name: 2-[(6-ethyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid CAS Name: 2-[(6-ethyl-1,3-benzothiazol-2-yl)thio]butanedioic acid IUPAC Name: 2-[(6-ethyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid Traditional Name: 2-[(6-ethyl-1,3-benzothiazol-2-yl)thio]succinic acid Formula: C13H13NO4S2 MolecularWeight: 311.37662

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC2=C(C=C1)N=C(S2)SC(CC(=O)O)C(=O)O

Isomeric SMILES

CCC1=CC2=C(C=C1)N=C(S2)SC(CC(=O)O)C(=O)O

InChI

InChI=1S/C13H13NO4S2/c1-2-7-3-4-8-9(5-7)19-13(14-8)20-10(12(17)18)6-11(15)16/h3-5,10H,2,6H2,1H3,(H,15,16)(H,17,18)