O-[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidanidyl-imidazolidin-3-ium-4-yl] 4-butylbenzenecarbothioate

Systemtic Name: O-[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidanidyl-imidazolidin-3-ium-4-yl] 4-butylbenzenecarbothioate Openeye Name: O-[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxido-imidazolidin-3-ium-4-yl] 4-butylbenzenecarbothioate CAS Name: 4-butylbenzenecarbothioic acid O-[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxido-4-imidazolidin-3-iumyl] ester IUPAC Name: O-[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-butylbenzenecarbothioate Traditional Name: 4-butylthiobenzoic acid O-[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C22H25N3O2S2 MolecularWeight: 427.5828

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)C(=S)OC2CN(C[N+]2(C3=NC4=CC=CC=C4S3)[O-])C

Isomeric SMILES

CCCCC1=CC=C(C=C1)C(=S)OC2CN(C[N+]2(C3=NC4=CC=CC=C4S3)[O-])C

InChI

InChI=1S/C22H25N3O2S2/c1-3-4-7-16-10-12-17(13-11-16)21(28)27-20-14-24(2)15-25(20,26)22-23-18-8-5-6-9-19(18)29-22/h5-6,8-13,20H,3-4,7,14-15H2,1-2H3