2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-butyl-butanedioic acid

Systemtic Name: 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-butyl-butanedioic acid Openeye Name: 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-butyl-butanedioic acid CAS Name: 2-[(1,3-benzothiazol-2-ylthio)methyl]-3-butylbutanedioic acid IUPAC Name: 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-butylbutanedioic acid Traditional Name: 2-[(1,3-benzothiazol-2-ylthio)methyl]-3-butyl-succinic acid Formula: C16H19NO4S2 MolecularWeight: 353.45636

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(CSC1=NC2=CC=CC=C2S1)C(=O)O)C(=O)O

Isomeric SMILES

CCCCC(C(CSC1=NC2=CC=CC=C2S1)C(=O)O)C(=O)O

InChI

InChI=1S/C16H19NO4S2/c1-2-3-6-10(14(18)19)11(15(20)21)9-22-16-17-12-7-4-5-8-13(12)23-16/h4-5,7-8,10-11H,2-3,6,9H2,1H3,(H,18,19)(H,20,21)