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

Systemtic Name: 3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]carbonylchromen-2-one Openeye Name: 3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbonyl]chromen-2-one CAS Name: 3-[[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]-1-benzopyran-2-one IUPAC Name: 3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbonyl]chromen-2-one Traditional Name: 3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbonyl]coumarin Formula: C22H20N3O3S+ MolecularWeight: 406.4775

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C(=O)C4=CC5=CC=CC=C5OC4=O

Isomeric SMILES

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C(=O)C4=CC5=CC=CC=C5OC4=O

InChI

InChI=1S/C22H19N3O3S/c26-21(16-13-15-5-1-3-7-18(15)28-22(16)27)25-11-9-24(10-12-25)14-20-23-17-6-2-4-8-19(17)29-20/h1-8,13H,9-12,14H2/p+1