[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2-chloranyl-5-methylsulfanyl-phenyl)methanone

Systemtic Name: [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2-chloranyl-5-methylsulfanyl-phenyl)methanone Openeye Name: [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2-chloro-5-methylsulfanyl-phenyl)methanone CAS Name: [4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-[2-chloro-5-(methylthio)phenyl]methanone IUPAC Name: [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone Traditional Name: [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-[2-chloro-5-(methylthio)phenyl]methanone Formula: C20H21ClN3OS2+ MolecularWeight: 418.98324

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC(=C(C=C1)Cl)C(=O)N2CC[NH+](CC2)CC3=NC4=CC=CC=C4S3

Isomeric SMILES

CSC1=CC(=C(C=C1)Cl)C(=O)N2CC[NH+](CC2)CC3=NC4=CC=CC=C4S3

InChI

InChI=1S/C20H20ClN3OS2/c1-26-14-6-7-16(21)15(12-14)20(25)24-10-8-23(9-11-24)13-19-22-17-4-2-3-5-18(17)27-19/h2-7,12H,8-11,13H2,1H3/p+1