4-[(2-azanyl-1,3-benzothiazol-3-ium-3-yl)methyl]benzoic acid bromide

Systemtic Name: 4-[(2-azanyl-1,3-benzothiazol-3-ium-3-yl)methyl]benzoic acid bromide Openeye Name: 4-[(2-amino-1,3-benzothiazol-3-ium-3-yl)methyl]benzoic acid bromide CAS Name: 4-[(2-amino-1,3-benzothiazol-3-ium-3-yl)methyl]benzoic acid bromide IUPAC Name: 4-[(2-amino-1,3-benzothiazol-3-ium-3-yl)methyl]benzoic acid bromide Traditional Name: 4-[(2-amino-1,3-benzothiazol-3-ium-3-yl)methyl]benzoic acid bromide Formula: C15H13BrN2O2S MolecularWeight: 365.24492

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)[N+](=C(S2)N)CC3=CC=C(C=C3)C(=O)O.[Br-]

Isomeric SMILES

C1=CC=C2C(=C1)[N+](=C(S2)N)CC3=CC=C(C=C3)C(=O)O.[Br-]

InChI

InChI=1S/C15H12N2O2S.BrH/c16-15-17(12-3-1-2-4-13(12)20-15)9-10-5-7-11(8-6-10)14(18)19;/h1-8,16H,9H2,(H,18,19);1H