3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]carbonylbenzenecarbonitrile

Systemtic Name: 3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]carbonylbenzenecarbonitrile Openeye Name: 3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbonyl]benzonitrile CAS Name: 3-[[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]benzonitrile IUPAC Name: 3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbonyl]benzonitrile Traditional Name: 3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbonyl]benzonitrile Formula: C20H19N4OS+ MolecularWeight: 363.45606

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C(=O)C4=CC=CC(=C4)C#N

Isomeric SMILES

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C(=O)C4=CC=CC(=C4)C#N

InChI

InChI=1S/C20H18N4OS/c21-13-15-4-3-5-16(12-15)20(25)24-10-8-23(9-11-24)14-19-22-17-6-1-2-7-18(17)26-19/h1-7,12H,8-11,14H2/p+1