2-azanyl-3-(1,3-thiazol-4-yl)propanoic acid; 4-methylbenzenesulfonic acid

Systemtic Name: 2-azanyl-3-(1,3-thiazol-4-yl)propanoic acid; 4-methylbenzenesulfonic acid Openeye Name: 2-amino-3-thiazol-4-yl-propanoic acid; 4-methylbenzenesulfonic acid CAS Name: 2-amino-3-(4-thiazolyl)propanoic acid; 4-methylbenzenesulfonic acid IUPAC Name: 2-amino-3-(1,3-thiazol-4-yl)propanoic acid; 4-methylbenzenesulfonic acid Traditional Name: 2-amino-3-thiazol-4-yl-propionic acid; tosylic acid Formula: C13H16N2O5S2 MolecularWeight: 344.40654

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.C1=C(N=CS1)CC(C(=O)O)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1=C(N=CS1)CC(C(=O)O)N

InChI

InChI=1S/C7H8O3S.C6H8N2O2S/c1-6-2-4-7(5-3-6)11(8,9)10;7-5(6(9)10)1-4-2-11-3-8-4/h2-5H,1H3,(H,8,9,10);2-3,5H,1,7H2,(H,9,10)