1-benzyl-5-bromobenzimidazole;1-benzyl-6-bromobenzimidazole;1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;1-benzyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;5-bromo-3H-indole;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C98H97B2Br4ClN10O7S — CID 162258154

About 1-benzyl-5-bromobenzimidazole;1-benzyl-6-bromobenzimidazole;1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;1-benzyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;5-bromo-3H-indole;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

1-benzyl-5-bromobenzimidazole;1-benzyl-6-bromobenzimidazole;1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;1-benzyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;5-bromo-3H-indole;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 162258154) has the molecular formula C98H97B2Br4ClN10O7S and a molecular weight of 1935.68 g/mol. Its IUPAC name is 1-benzyl-5-bromobenzimidazole;1-benzyl-6-bromobenzimidazole;1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;1-benzyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;5-bromo-3H-indole;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: 1-benzyl-5-bromobenzimidazole;1-benzyl-6-bromobenzimidazole;1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;1-benzyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;5-bromo-3H-indole;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 162258154
• Molecular Formula: C98H97B2Br4ClN10O7S
• Molecular Weight: 1935.68 g/mol
• Exact Mass: 1930.39
• IUPAC Name: 1-benzyl-5-bromobenzimidazole;1-benzyl-6-bromobenzimidazole;1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;1-benzyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;5-bromo-3H-indole;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: Brc1ccc2c(c1)CC=N2.Brc1ccc2c(c1)ncn2Cc1ccccc1.Brc1ccc2ncn(Cc3ccccc3)c2c1.CC1(C)OB(c2ccc3c(c2)ncn3Cc2ccccc2)OC1(C)C.CC1(C)OB(c2ccc3ncn(Cc4ccccc4)c3c2)OC1(C)C.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(Br)sc2c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C22H23BrClNO3S.2C20H23BN2O2.2C14H11BrN2.C8H6BrN/c1-6-27-20(26)18(28-22(3,4)5)16-12(2)11-15-19(29-21(23)25-15)17(16)13-7-9-14(24)10-8-13;1-19(2)20(3,4)25-21(24-19)16-10-11-18-17(12-16)22-14-23(18)13-15-8-6-5-7-9-15;1-19(2)20(3,4)25-21(24-19)16-10-11-17-18(12-16)23(14-22-17)13-15-8-6-5-7-9-15;15-12-6-7-14-13(8-12)16-10-17(14)9-11-4-2-1-3-5-11;15-12-6-7-13-14(8-12)17(10-16-13)9-11-4-2-1-3-5-11;9-7-1-2-8-6(5-7)3-4-10-8/h7-11,18H,6H2,1-5H3;2*5-12,14H,13H2,1-4H3;2*1-8,10H,9H2;1-2,4-5H,3H2/t18-;;;;;/m0...../s1
• InChIKey: ZYWHGMQZQGNVDU-BRHJORIOSA-N
• XLogP: 24.28
• TPSA: 168.98 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1935.68
LogP ≤ 5	24.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-bromobenzimidazole;1-benzyl-6-bromobenzimidazole;1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;1-benzyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;5-bromo-3H-indole;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of 1-benzyl-5-bromobenzimidazole;1-benzyl-6-bromobenzimidazole;1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;1-benzyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;5-bromo-3H-indole;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 162258154) is 1-benzyl-5-bromobenzimidazole;1-benzyl-6-bromobenzimidazole;1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;1-benzyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;5-bromo-3H-indole;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for 1-benzyl-5-bromobenzimidazole;1-benzyl-6-bromobenzimidazole;1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;1-benzyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;5-bromo-3H-indole;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for 1-benzyl-5-bromobenzimidazole;1-benzyl-6-bromobenzimidazole;1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;1-benzyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;5-bromo-3H-indole;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is Brc1ccc2c(c1)CC=N2.Brc1ccc2c(c1)ncn2Cc1ccccc1.Brc1ccc2ncn(Cc3ccccc3)c2c1.CC1(C)OB(c2ccc3c(c2)ncn3Cc2ccccc2)OC1(C)C.CC1(C)OB(c2ccc3ncn(Cc4ccccc4)c3c2)OC1(C)C.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(Br)sc2c1-c1ccc(Cl)cc1.

What is the InChIKey of 1-benzyl-5-bromobenzimidazole;1-benzyl-6-bromobenzimidazole;1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;1-benzyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;5-bromo-3H-indole;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is ZYWHGMQZQGNVDU-BRHJORIOSA-N. The full InChI is InChI=1S/C22H23BrClNO3S.2C20H23BN2O2.2C14H11BrN2.C8H6BrN/c1-6-27-20(26)18(28-22(3,4)5)16-12(2)11-15-19(29-21(23)25-15)17(16)13-7-9-14(24)10-8-13;1-19(2)20(3,4)25-21(24-19)16-10-11-18-17(12-16)22-14-23(18)13-15-8-6-5-7-9-15;1-19(2)20(3,4)25-21(24-19)16-10-11-17-18(12-16)23(14-22-17)13-15-8-6-5-7-9-15;15-12-6-7-14-13(8-12)16-10-17(14)9-11-4-2-1-3-5-11;15-12-6-7-13-14(8-12)17(10-16-13)9-11-4-2-1-3-5-11;9-7-1-2-8-6(5-7)3-4-10-8/h7-11,18H,6H2,1-5H3;2*5-12,14H,13H2,1-4H3;2*1-8,10H,9H2;1-2,4-5H,3H2/t18-;;;;;/m0...../s1.

What are the key properties of 1-benzyl-5-bromobenzimidazole;1-benzyl-6-bromobenzimidazole;1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;1-benzyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;5-bromo-3H-indole;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

1-benzyl-5-bromobenzimidazole;1-benzyl-6-bromobenzimidazole;1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;1-benzyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;5-bromo-3H-indole;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 1935.68 g/mol, XLogP of 24.28, 15 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-5-bromobenzimidazole;1-benzyl-6-bromobenzimidazole;1-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;1-benzyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;5-bromo-3H-indole;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 162258154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).