4-(1,3-benzothiazol-2-ylamino)-1,5-dimethyl-2-phenyl-1H-pyrazol-1-ium-3-one bromide

Systemtic Name: 4-(1,3-benzothiazol-2-ylamino)-1,5-dimethyl-2-phenyl-1H-pyrazol-1-ium-3-one bromide Openeye Name: 4-(1,3-benzothiazol-2-ylamino)-1,5-dimethyl-2-phenyl-1H-pyrazol-1-ium-3-one bromide CAS Name: 4-(1,3-benzothiazol-2-ylamino)-1,5-dimethyl-2-phenyl-1H-pyrazol-1-ium-3-one bromide IUPAC Name: 4-(1,3-benzothiazol-2-ylamino)-1,5-dimethyl-2-phenyl-1H-pyrazol-1-ium-3-one bromide Traditional Name: 4-(1,3-benzothiazol-2-ylamino)-1,5-dimethyl-2-phenyl-3-pyrazolin-1-ium-3-one bromide Formula: C18H17BrN4OS MolecularWeight: 417.32278

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N([NH+]1C)C2=CC=CC=C2)NC3=NC4=CC=CC=C4S3.[Br-]

Isomeric SMILES

CC1=C(C(=O)N([NH+]1C)C2=CC=CC=C2)NC3=NC4=CC=CC=C4S3.[Br-]

InChI

InChI=1S/C18H16N4OS.BrH/c1-12-16(20-18-19-14-10-6-7-11-15(14)24-18)17(23)22(21(12)2)13-8-4-3-5-9-13;/h3-11H,1-2H3,(H,19,20);1H