3-(1,3-benzodioxol-5-ylmethyl)-7-piperazin-4-ium-1-ylcarbonyl-2-sulfanylidene-1H-quinazolin-4-one

Systemtic Name: 3-(1,3-benzodioxol-5-ylmethyl)-7-piperazin-4-ium-1-ylcarbonyl-2-sulfanylidene-1H-quinazolin-4-one Openeye Name: 3-(1,3-benzodioxol-5-ylmethyl)-7-(piperazin-4-ium-1-carbonyl)-2-thioxo-1H-quinazolin-4-one CAS Name: 3-(1,3-benzodioxol-5-ylmethyl)-7-[oxo(1-piperazin-4-iumyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one IUPAC Name: 3-(1,3-benzodioxol-5-ylmethyl)-7-(piperazin-4-ium-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one Traditional Name: 7-(piperazin-4-ium-1-carbonyl)-3-piperonyl-2-thioxo-1H-quinazolin-4-one Formula: C21H21N4O4S+ MolecularWeight: 425.48084

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH2+]1)C(=O)C2=CC3=C(C=C2)C(=O)N(C(=S)N3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1CN(CC[NH2+]1)C(=O)C2=CC3=C(C=C2)C(=O)N(C(=S)N3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C21H20N4O4S/c26-19(24-7-5-22-6-8-24)14-2-3-15-16(10-14)23-21(30)25(20(15)27)11-13-1-4-17-18(9-13)29-12-28-17/h1-4,9-10,22H,5-8,11-12H2,(H,23,30)/p+1