5-phenyl-3-propylsulfanyl-1,2-thiazole-4-carboxylic acid

Systemtic Name: 5-phenyl-3-propylsulfanyl-1,2-thiazole-4-carboxylic acid Openeye Name: 5-phenyl-3-propylsulfanyl-isothiazole-4-carboxylic acid CAS Name: 5-phenyl-3-(propylthio)-4-isothiazolecarboxylic acid IUPAC Name: 5-phenyl-3-propylsulfanyl-1,2-thiazole-4-carboxylic acid Traditional Name: 5-phenyl-3-(propylthio)isothiazole-4-carboxylic acid Formula: C13H13NO2S2 MolecularWeight: 279.37782

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCSC1=NSC(=C1C(=O)O)C2=CC=CC=C2

Isomeric SMILES

CCCSC1=NSC(=C1C(=O)O)C2=CC=CC=C2

InChI

InChI=1S/C13H13NO2S2/c1-2-8-17-12-10(13(15)16)11(18-14-12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,15,16)