N-[4-(morpholin-4-ium-4-ylmethyl)-1,3-thiazol-2-yl]-3-nitro-4-phenylazanyl-benzenecarboximidate

Systemtic Name: N-[4-(morpholin-4-ium-4-ylmethyl)-1,3-thiazol-2-yl]-3-nitro-4-phenylazanyl-benzenecarboximidate Openeye Name: 4-anilino-N-[4-(morpholin-4-ium-4-ylmethyl)thiazol-2-yl]-3-nitro-benzenecarboximidate CAS Name: 4-anilino-N-[4-(4-morpholin-4-iumylmethyl)-2-thiazolyl]-3-nitrobenzenecarboximidate IUPAC Name: 4-anilino-N-[4-(morpholin-4-ium-4-ylmethyl)-1,3-thiazol-2-yl]-3-nitrobenzenecarboximidate Traditional Name: 4-anilino-N-[4-(morpholin-4-ium-4-ylmethyl)thiazol-2-yl]-3-nitro-benzenecarboximidate Formula: C21H21N5O4S MolecularWeight: 439.48754

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1COCC[NH+]1CC2=CSC(=N2)N=C(C3=CC(=C(C=C3)NC4=CC=CC=C4)[N+](=O)[O-])[O-]

Isomeric SMILES

C1COCC[NH+]1CC2=CSC(=N2)N=C(C3=CC(=C(C=C3)NC4=CC=CC=C4)[N+](=O)[O-])[O-]

InChI

InChI=1S/C21H21N5O4S/c27-20(24-21-23-17(14-31-21)13-25-8-10-30-11-9-25)15-6-7-18(19(12-15)26(28)29)22-16-4-2-1-3-5-16/h1-7,12,14,22H,8-11,13H2,(H,23,24,27)