2-(1,3-benzothiazol-2-ylsulfanyl)-3-(hydroxymethyl)butanedioic acid

Systemtic Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(hydroxymethyl)butanedioic acid Openeye Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(hydroxymethyl)butanedioic acid CAS Name: 2-(1,3-benzothiazol-2-ylthio)-3-(hydroxymethyl)butanedioic acid IUPAC Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(hydroxymethyl)butanedioic acid Traditional Name: 2-(1,3-benzothiazol-2-ylthio)-3-methylol-succinic acid Formula: C12H11NO5S2 MolecularWeight: 313.34944

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=C(S2)SC(C(CO)C(=O)O)C(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)N=C(S2)SC(C(CO)C(=O)O)C(=O)O

InChI

InChI=1S/C12H11NO5S2/c14-5-6(10(15)16)9(11(17)18)20-12-13-7-3-1-2-4-8(7)19-12/h1-4,6,9,14H,5H2,(H,15,16)(H,17,18)