4,5-dihydro-1,3-thiazol-2-ylazanium; 3-(3-nitro-4-oxidanyl-phenyl)-2-(propanoylamino)propanoate

Systemtic Name: 4,5-dihydro-1,3-thiazol-2-ylazanium; 3-(3-nitro-4-oxidanyl-phenyl)-2-(propanoylamino)propanoate Openeye Name: 4,5-dihydrothiazol-2-ylammonium; 3-(4-hydroxy-3-nitro-phenyl)-2-(propanoylamino)propanoate CAS Name: 4,5-dihydrothiazol-2-ylammonium; 3-(4-hydroxy-3-nitrophenyl)-2-(1-oxopropylamino)propanoate IUPAC Name: 4,5-dihydro-1,3-thiazol-2-ylazanium; 3-(4-hydroxy-3-nitrophenyl)-2-(propanoylamino)propanoate Traditional Name: 3-(4-hydroxy-3-nitro-phenyl)-2-propionamido-propionate; 2-thiazolin-2-ylammonium Formula: C15H20N4O6S MolecularWeight: 384.4075

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)NC(CC1=CC(=C(C=C1)O)[N+](=O)[O-])C(=O)[O-].C1CSC(=N1)[NH3+]

Isomeric SMILES

CCC(=O)NC(CC1=CC(=C(C=C1)O)[N+](=O)[O-])C(=O)[O-].C1CSC(=N1)[NH3+]

InChI

InChI=1S/C12H14N2O6.C3H6N2S/c1-2-11(16)13-8(12(17)18)5-7-3-4-10(15)9(6-7)14(19)20;4-3-5-1-2-6-3/h3-4,6,8,15H,2,5H2,1H3,(H,13,16)(H,17,18);1-2H2,(H2,4,5)