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

Systemtic Name: [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidanidyl-imidazolidin-3-ium-4-yl] 4-(3,4-dimethylthiophen-2-yl)butanoate Openeye Name: [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxido-imidazolidin-3-ium-4-yl] 4-(3,4-dimethyl-2-thienyl)butanoate CAS Name: 4-(3,4-dimethyl-2-thiophenyl)butanoic acid [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxido-4-imidazolidin-3-iumyl] ester IUPAC Name: [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-(3,4-dimethylthiophen-2-yl)butanoate Traditional Name: 4-(3,4-dimethyl-2-thienyl)butyric acid [3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxido-imidazolidin-3-ium-4-yl] ester Formula: C21H25N3O3S2 MolecularWeight: 431.5715

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CSC(=C1C)CCCC(=O)OC2CN(C[N+]2(C3=NC4=CC=CC=C4S3)[O-])C

Isomeric SMILES

CC1=CSC(=C1C)CCCC(=O)OC2CN(C[N+]2(C3=NC4=CC=CC=C4S3)[O-])C

InChI

InChI=1S/C21H25N3O3S2/c1-14-12-28-17(15(14)2)9-6-10-20(25)27-19-11-23(3)13-24(19,26)21-22-16-7-4-5-8-18(16)29-21/h4-5,7-8,12,19H,6,9-11,13H2,1-3H3