3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonylphenyl]-7-chloranyl-2-sulfanylidene-1H-quinazolin-4-one

Systemtic Name: 3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonylphenyl]-7-chloranyl-2-sulfanylidene-1H-quinazolin-4-one Openeye Name: 3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]-7-chloro-2-thioxo-1H-quinazolin-4-one CAS Name: 3-[3-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]phenyl]-7-chloro-2-sulfanylidene-1H-quinazolin-4-one IUPAC Name: 3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]-7-chloro-2-sulfanylidene-1H-quinazolin-4-one Traditional Name: 7-chloro-3-[3-(4-piperonylpiperazin-4-ium-1-carbonyl)phenyl]-2-thioxo-1H-quinazolin-4-one Formula: C27H24ClN4O4S+ MolecularWeight: 536.02186

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CC(=CC=C4)N5C(=O)C6=C(C=C(C=C6)Cl)NC5=S

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CC(=CC=C4)N5C(=O)C6=C(C=C(C=C6)Cl)NC5=S

InChI

InChI=1S/C27H23ClN4O4S/c28-19-5-6-21-22(14-19)29-27(37)32(26(21)34)20-3-1-2-18(13-20)25(33)31-10-8-30(9-11-31)15-17-4-7-23-24(12-17)36-16-35-23/h1-7,12-14H,8-11,15-16H2,(H,29,37)/p+1