5-(4-bromo-1-methylimidazol-2-yl)-1-methylindazole;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-2-(1-methylindazol-5-yl)imidazol-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,5-dibromo-3-methyl-4H-imidazol-3-ium;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-2-(1-methylindazol-5-yl)imidazol-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methane;(1-methylindazol-5-yl)boronic acid

C113H116BBr4Cl3N19O11S3+ — CID 159337164

About 5-(4-bromo-1-methylimidazol-2-yl)-1-methylindazole;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-2-(1-methylindazol-5-yl)imidazol-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,5-dibromo-3-methyl-4H-imidazol-3-ium;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-2-(1-methylindazol-5-yl)imidazol-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methane;(1-methylindazol-5-yl)boronic acid

5-(4-bromo-1-methylimidazol-2-yl)-1-methylindazole;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-2-(1-methylindazol-5-yl)imidazol-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,5-dibromo-3-methyl-4H-imidazol-3-ium;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-2-(1-methylindazol-5-yl)imidazol-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methane;(1-methylindazol-5-yl)boronic acid (PubChem CID 159337164) has the molecular formula C113H116BBr4Cl3N19O11S3+ and a molecular weight of 2449.28 g/mol. Its IUPAC name is 5-(4-bromo-1-methylimidazol-2-yl)-1-methylindazole;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-2-(1-methylindazol-5-yl)imidazol-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,5-dibromo-3-methyl-4H-imidazol-3-ium;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-2-(1-methylindazol-5-yl)imidazol-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methane;(1-methylindazol-5-yl)boronic acid.

Molecular Properties

• Compound Name: 5-(4-bromo-1-methylimidazol-2-yl)-1-methylindazole;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-2-(1-methylindazol-5-yl)imidazol-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,5-dibromo-3-methyl-4H-imidazol-3-ium;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-2-(1-methylindazol-5-yl)imidazol-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methane;(1-methylindazol-5-yl)boronic acid
• PubChem CID: 159337164
• Molecular Formula: C113H116BBr4Cl3N19O11S3+
• Molecular Weight: 2449.28 g/mol
• Exact Mass: 2442.42
• IUPAC Name: 5-(4-bromo-1-methylimidazol-2-yl)-1-methylindazole;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-2-(1-methylindazol-5-yl)imidazol-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,5-dibromo-3-methyl-4H-imidazol-3-ium;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-2-(1-methylindazol-5-yl)imidazol-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methane;(1-methylindazol-5-yl)boronic acid
• SMILES: C.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cn(C)c(-c4ccc5c(cnn5C)c4)n3)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(Br)sc2c1-c1ccc(Cl)cc1.C[N+]1=C(Br)N=C(Br)C1.Cc1cc2nc(-c3cn(C)c(-c4ccc5c(cnn5C)c4)n3)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.Cn1cc(Br)nc1-c1ccc2c(cnn2C)c1.Cn1ncc2cc(B(O)O)ccc21
• InChI: InChI=1S/C34H34ClN5O3S.C32H30ClN5O3S.C22H23BrClNO3S.C12H11BrN4.C8H9BN2O2.C4H5Br2N2.CH4/c1-8-42-33(41)29(43-34(3,4)5)27-19(2)15-24-30(28(27)20-9-12-23(35)13-10-20)44-32(38-24)25-18-39(6)31(37-25)21-11-14-26-22(16-21)17-36-40(26)7;1-17-13-22-28(26(18-7-10-21(33)11-8-18)25(17)27(31(39)40)41-32(2,3)4)42-30(36-22)23-16-37(5)29(35-23)19-9-12-24-20(14-19)15-34-38(24)6;1-6-27-20(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;1-16-7-11(13)15-12(16)8-3-4-10-9(5-8)6-14-17(10)2;1-11-8-3-2-7(9(12)13)4-6(8)5-10-11;1-8-2-3(5)7-4(8)6;/h9-18,29H,8H2,1-7H3;7-16,27H,1-6H3,(H,39,40);7-11,18H,6H2,1-5H3;3-7H,1-2H3;2-5,12-13H,1H3;2H2,1H3;1H4/q;;;;;+1;/t29-;27-;18-;;;;/m000..../s1
• InChIKey: IGFONWMGFFUILV-VKKJKCOYSA-N
• XLogP: 27.04
• TPSA: 336.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 20
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2449.28
LogP ≤ 5	27.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-1-methylimidazol-2-yl)-1-methylindazole;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-2-(1-methylindazol-5-yl)imidazol-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,5-dibromo-3-methyl-4H-imidazol-3-ium;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-2-(1-methylindazol-5-yl)imidazol-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methane;(1-methylindazol-5-yl)boronic acid?

The IUPAC name of 5-(4-bromo-1-methylimidazol-2-yl)-1-methylindazole;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-2-(1-methylindazol-5-yl)imidazol-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,5-dibromo-3-methyl-4H-imidazol-3-ium;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-2-(1-methylindazol-5-yl)imidazol-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methane;(1-methylindazol-5-yl)boronic acid (CID 159337164) is 5-(4-bromo-1-methylimidazol-2-yl)-1-methylindazole;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-2-(1-methylindazol-5-yl)imidazol-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,5-dibromo-3-methyl-4H-imidazol-3-ium;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-2-(1-methylindazol-5-yl)imidazol-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methane;(1-methylindazol-5-yl)boronic acid.

What is the SMILES notation for 5-(4-bromo-1-methylimidazol-2-yl)-1-methylindazole;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-2-(1-methylindazol-5-yl)imidazol-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,5-dibromo-3-methyl-4H-imidazol-3-ium;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-2-(1-methylindazol-5-yl)imidazol-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methane;(1-methylindazol-5-yl)boronic acid?

The canonical SMILES for 5-(4-bromo-1-methylimidazol-2-yl)-1-methylindazole;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-2-(1-methylindazol-5-yl)imidazol-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,5-dibromo-3-methyl-4H-imidazol-3-ium;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-2-(1-methylindazol-5-yl)imidazol-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methane;(1-methylindazol-5-yl)boronic acid is C.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cn(C)c(-c4ccc5c(cnn5C)c4)n3)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(Br)sc2c1-c1ccc(Cl)cc1.C[N+]1=C(Br)N=C(Br)C1.Cc1cc2nc(-c3cn(C)c(-c4ccc5c(cnn5C)c4)n3)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.Cn1cc(Br)nc1-c1ccc2c(cnn2C)c1.Cn1ncc2cc(B(O)O)ccc21.

What is the InChIKey of 5-(4-bromo-1-methylimidazol-2-yl)-1-methylindazole;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-2-(1-methylindazol-5-yl)imidazol-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,5-dibromo-3-methyl-4H-imidazol-3-ium;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-2-(1-methylindazol-5-yl)imidazol-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methane;(1-methylindazol-5-yl)boronic acid?

The InChIKey is IGFONWMGFFUILV-VKKJKCOYSA-N. The full InChI is InChI=1S/C34H34ClN5O3S.C32H30ClN5O3S.C22H23BrClNO3S.C12H11BrN4.C8H9BN2O2.C4H5Br2N2.CH4/c1-8-42-33(41)29(43-34(3,4)5)27-19(2)15-24-30(28(27)20-9-12-23(35)13-10-20)44-32(38-24)25-18-39(6)31(37-25)21-11-14-26-22(16-21)17-36-40(26)7;1-17-13-22-28(26(18-7-10-21(33)11-8-18)25(17)27(31(39)40)41-32(2,3)4)42-30(36-22)23-16-37(5)29(35-23)19-9-12-24-20(14-19)15-34-38(24)6;1-6-27-20(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;1-16-7-11(13)15-12(16)8-3-4-10-9(5-8)6-14-17(10)2;1-11-8-3-2-7(9(12)13)4-6(8)5-10-11;1-8-2-3(5)7-4(8)6;/h9-18,29H,8H2,1-7H3;7-16,27H,1-6H3,(H,39,40);7-11,18H,6H2,1-5H3;3-7H,1-2H3;2-5,12-13H,1H3;2H2,1H3;1H4/q;;;;;+1;/t29-;27-;18-;;;;/m000..../s1.

What are the key properties of 5-(4-bromo-1-methylimidazol-2-yl)-1-methylindazole;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-2-(1-methylindazol-5-yl)imidazol-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,5-dibromo-3-methyl-4H-imidazol-3-ium;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-2-(1-methylindazol-5-yl)imidazol-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methane;(1-methylindazol-5-yl)boronic acid?

5-(4-bromo-1-methylimidazol-2-yl)-1-methylindazole;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-2-(1-methylindazol-5-yl)imidazol-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,5-dibromo-3-methyl-4H-imidazol-3-ium;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-2-(1-methylindazol-5-yl)imidazol-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methane;(1-methylindazol-5-yl)boronic acid has a molecular weight of 2449.28 g/mol, XLogP of 27.04, 20 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromo-1-methylimidazol-2-yl)-1-methylindazole;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-2-(1-methylindazol-5-yl)imidazol-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,5-dibromo-3-methyl-4H-imidazol-3-ium;ethyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-2-(1-methylindazol-5-yl)imidazol-4-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methane;(1-methylindazol-5-yl)boronic acid is sourced from PubChem (CID 159337164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).