ethyl 1-[(6-nitro-2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]piperidin-1-ium-4-carboxylate

Systemtic Name: ethyl 1-[(6-nitro-2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]piperidin-1-ium-4-carboxylate Openeye Name: ethyl 1-[(6-nitro-2-thioxo-1,3-benzothiazol-3-yl)methyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[(6-nitro-2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]-4-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 1-[(6-nitro-2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]piperidin-1-ium-4-carboxylate Traditional Name: 1-[(6-nitro-2-thioxo-1,3-benzothiazol-3-yl)methyl]piperidin-1-ium-4-carboxylic acid ethyl ester Formula: C16H20N3O4S2+ MolecularWeight: 382.4777

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CC[NH+](CC1)CN2C3=C(C=C(C=C3)[N+](=O)[O-])SC2=S

Isomeric SMILES

CCOC(=O)C1CC[NH+](CC1)CN2C3=C(C=C(C=C3)[N+](=O)[O-])SC2=S

InChI

InChI=1S/C16H19N3O4S2/c1-2-23-15(20)11-5-7-17(8-6-11)10-18-13-4-3-12(19(21)22)9-14(13)25-16(18)24/h3-4,9,11H,2,5-8,10H2,1H3/p+1