2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid

Systemtic Name: 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid Openeye Name: 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid CAS Name: 2-[[2-(hexylthio)-1,3-benzothiazol-6-yl]sulfonylamino]propanoic acid IUPAC Name: 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid Traditional Name: 2-[[2-(hexylthio)-1,3-benzothiazol-6-yl]sulfonylamino]propionic acid Formula: C16H22N2O4S3 MolecularWeight: 402.55188

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCSC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)NC(C)C(=O)O

Isomeric SMILES

CCCCCCSC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)NC(C)C(=O)O

InChI

InChI=1S/C16H22N2O4S3/c1-3-4-5-6-9-23-16-17-13-8-7-12(10-14(13)24-16)25(21,22)18-11(2)15(19)20/h7-8,10-11,18H,3-6,9H2,1-2H3,(H,19,20)