4-bromo-1-fluoro-2-nitrobenzene;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)-2-(4-fluoro-3-nitrophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[4-[(1-methylpiperidin-4-yl)methyl]-3-nitrophenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-(4-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C103H107BBr2Cl3F3N8O19S3 — CID 158959350

About 4-bromo-1-fluoro-2-nitrobenzene;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)-2-(4-fluoro-3-nitrophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[4-[(1-methylpiperidin-4-yl)methyl]-3-nitrophenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-(4-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

4-bromo-1-fluoro-2-nitrobenzene;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)-2-(4-fluoro-3-nitrophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[4-[(1-methylpiperidin-4-yl)methyl]-3-nitrophenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-(4-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 158959350) has the molecular formula C103H107BBr2Cl3F3N8O19S3 and a molecular weight of 2191.20 g/mol. Its IUPAC name is 4-bromo-1-fluoro-2-nitrobenzene;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)-2-(4-fluoro-3-nitrophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[4-[(1-methylpiperidin-4-yl)methyl]-3-nitrophenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-(4-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4-bromo-1-fluoro-2-nitrobenzene;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)-2-(4-fluoro-3-nitrophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[4-[(1-methylpiperidin-4-yl)methyl]-3-nitrophenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-(4-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 158959350
• Molecular Formula: C103H107BBr2Cl3F3N8O19S3
• Molecular Weight: 2191.20 g/mol
• Exact Mass: 2186.43
• IUPAC Name: 4-bromo-1-fluoro-2-nitrobenzene;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)-2-(4-fluoro-3-nitrophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[4-[(1-methylpiperidin-4-yl)methyl]-3-nitrophenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-(4-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2ccc(F)c([N+](=O)[O-])c2)OC1(C)C.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc(CC4CCN(C)CC4)c([N+](=O)[O-])c3)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc(F)c([N+](=O)[O-])c3)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(Br)sc2c1-c1ccc(Cl)cc1.O=[N+]([O-])c1cc(Br)ccc1F
• InChI: InChI=1S/C35H40ClN3O5S.C28H26ClFN2O5S.C22H23BrClNO3S.C12H15BFNO4.C6H3BrFNO2/c1-7-43-34(40)31(44-35(3,4)5)29-21(2)18-27-32(30(29)23-10-12-26(36)13-11-23)45-33(37-27)25-9-8-24(28(20-25)39(41)42)19-22-14-16-38(6)17-15-22;1-6-36-27(33)24(37-28(3,4)5)22-15(2)13-20-25(23(22)16-7-10-18(29)11-8-16)38-26(31-20)17-9-12-19(30)21(14-17)32(34)35;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;1-11(2)12(3,4)19-13(18-11)8-5-6-9(14)10(7-8)15(16)17;7-4-1-2-5(8)6(3-4)9(10)11/h8-13,18,20,22,31H,7,14-17,19H2,1-6H3;7-14,24H,6H2,1-5H3;7-11,18H,6H2,1-5H3;5-7H,1-4H3;1-3H/t31-;24-;18-;;/m000../s1
• InChIKey: JMKNQWMPXSKXRJ-MVUGVPPNSA-N
• XLogP: 28.50
• TPSA: 339.52 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 24
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2191.20
LogP ≤ 5	28.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-fluoro-2-nitrobenzene;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)-2-(4-fluoro-3-nitrophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[4-[(1-methylpiperidin-4-yl)methyl]-3-nitrophenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-(4-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 4-bromo-1-fluoro-2-nitrobenzene;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)-2-(4-fluoro-3-nitrophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[4-[(1-methylpiperidin-4-yl)methyl]-3-nitrophenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-(4-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 158959350) is 4-bromo-1-fluoro-2-nitrobenzene;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)-2-(4-fluoro-3-nitrophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[4-[(1-methylpiperidin-4-yl)methyl]-3-nitrophenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-(4-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 4-bromo-1-fluoro-2-nitrobenzene;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)-2-(4-fluoro-3-nitrophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[4-[(1-methylpiperidin-4-yl)methyl]-3-nitrophenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-(4-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 4-bromo-1-fluoro-2-nitrobenzene;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)-2-(4-fluoro-3-nitrophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[4-[(1-methylpiperidin-4-yl)methyl]-3-nitrophenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-(4-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(F)c([N+](=O)[O-])c2)OC1(C)C.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc(CC4CCN(C)CC4)c([N+](=O)[O-])c3)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc(F)c([N+](=O)[O-])c3)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(Br)sc2c1-c1ccc(Cl)cc1.O=[N+]([O-])c1cc(Br)ccc1F.

What is the InChIKey of 4-bromo-1-fluoro-2-nitrobenzene;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)-2-(4-fluoro-3-nitrophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[4-[(1-methylpiperidin-4-yl)methyl]-3-nitrophenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-(4-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is JMKNQWMPXSKXRJ-MVUGVPPNSA-N. The full InChI is InChI=1S/C35H40ClN3O5S.C28H26ClFN2O5S.C22H23BrClNO3S.C12H15BFNO4.C6H3BrFNO2/c1-7-43-34(40)31(44-35(3,4)5)29-21(2)18-27-32(30(29)23-10-12-26(36)13-11-23)45-33(37-27)25-9-8-24(28(20-25)39(41)42)19-22-14-16-38(6)17-15-22;1-6-36-27(33)24(37-28(3,4)5)22-15(2)13-20-25(23(22)16-7-10-18(29)11-8-16)38-26(31-20)17-9-12-19(30)21(14-17)32(34)35;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;1-11(2)12(3,4)19-13(18-11)8-5-6-9(14)10(7-8)15(16)17;7-4-1-2-5(8)6(3-4)9(10)11/h8-13,18,20,22,31H,7,14-17,19H2,1-6H3;7-14,24H,6H2,1-5H3;7-11,18H,6H2,1-5H3;5-7H,1-4H3;1-3H/t31-;24-;18-;;/m000../s1.

What are the key properties of 4-bromo-1-fluoro-2-nitrobenzene;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)-2-(4-fluoro-3-nitrophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[4-[(1-methylpiperidin-4-yl)methyl]-3-nitrophenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-(4-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

4-bromo-1-fluoro-2-nitrobenzene;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)-2-(4-fluoro-3-nitrophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[4-[(1-methylpiperidin-4-yl)methyl]-3-nitrophenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-(4-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 2191.20 g/mol, XLogP of 28.50, 24 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1-fluoro-2-nitrobenzene;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)-2-(4-fluoro-3-nitrophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[4-[(1-methylpiperidin-4-yl)methyl]-3-nitrophenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-(4-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 158959350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).