2-[(2-bromanyl-4,5-dimethoxy-phenyl)-(1,4-diazepan-1-yl)methyl]-1,3-benzothiazole

Systemtic Name: 2-[(2-bromanyl-4,5-dimethoxy-phenyl)-(1,4-diazepan-1-yl)methyl]-1,3-benzothiazole Openeye Name: 2-[(2-bromo-4,5-dimethoxy-phenyl)-(1,4-diazepan-1-yl)methyl]-1,3-benzothiazole CAS Name: 2-[(2-bromo-4,5-dimethoxyphenyl)-(1,4-diazepan-1-yl)methyl]-1,3-benzothiazole IUPAC Name: 2-[(2-bromo-4,5-dimethoxyphenyl)-(1,4-diazepan-1-yl)methyl]-1,3-benzothiazole Traditional Name: 2-[(2-bromo-4,5-dimethoxy-phenyl)-(1,4-diazepan-1-yl)methyl]-1,3-benzothiazole Formula: C21H24BrN3O2S MolecularWeight: 462.40316

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C(=C1)C(C2=NC3=CC=CC=C3S2)N4CCCNCC4)Br)OC

Isomeric SMILES

COC1=C(C=C(C(=C1)C(C2=NC3=CC=CC=C3S2)N4CCCNCC4)Br)OC

InChI

InChI=1S/C21H24BrN3O2S/c1-26-17-12-14(15(22)13-18(17)27-2)20(25-10-5-8-23-9-11-25)21-24-16-6-3-4-7-19(16)28-21/h3-4,6-7,12-13,20,23H,5,8-11H2,1-2H3