2-(6-bromoindazol-1-yl)-4-methyl-1,3-thiazole;4-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C40H52B3BrN6O6S2 — CID 157082565

About 2-(6-bromoindazol-1-yl)-4-methyl-1,3-thiazole;4-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

2-(6-bromoindazol-1-yl)-4-methyl-1,3-thiazole;4-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 157082565) has the molecular formula C40H52B3BrN6O6S2 and a molecular weight of 889.37 g/mol. Its IUPAC name is 2-(6-bromoindazol-1-yl)-4-methyl-1,3-thiazole;4-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-(6-bromoindazol-1-yl)-4-methyl-1,3-thiazole;4-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 157082565
• Molecular Formula: C40H52B3BrN6O6S2
• Molecular Weight: 889.37 g/mol
• Exact Mass: 888.29
• IUPAC Name: 2-(6-bromoindazol-1-yl)-4-methyl-1,3-thiazole;4-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1csc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)n1.Cc1csc(-n2ncc3ccc(Br)cc32)n1
• InChI: InChI=1S/C17H20BN3O2S.C12H24B2O4.C11H8BrN3S/c1-11-10-24-15(20-11)21-14-8-13(7-6-12(14)9-19-21)18-22-16(2,3)17(4,5)23-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-7-6-16-11(14-7)15-10-4-9(12)3-2-8(10)5-13-15/h6-10H,1-5H3;1-8H3;2-6H,1H3
• InChIKey: ADSITXILMWSGQK-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 116.80 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.37
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromoindazol-1-yl)-4-methyl-1,3-thiazole;4-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 2-(6-bromoindazol-1-yl)-4-methyl-1,3-thiazole;4-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 157082565) is 2-(6-bromoindazol-1-yl)-4-methyl-1,3-thiazole;4-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 2-(6-bromoindazol-1-yl)-4-methyl-1,3-thiazole;4-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 2-(6-bromoindazol-1-yl)-4-methyl-1,3-thiazole;4-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1csc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)n1.Cc1csc(-n2ncc3ccc(Br)cc32)n1.

What is the InChIKey of 2-(6-bromoindazol-1-yl)-4-methyl-1,3-thiazole;4-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is ADSITXILMWSGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BN3O2S.C12H24B2O4.C11H8BrN3S/c1-11-10-24-15(20-11)21-14-8-13(7-6-12(14)9-19-21)18-22-16(2,3)17(4,5)23-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-7-6-16-11(14-7)15-10-4-9(12)3-2-8(10)5-13-15/h6-10H,1-5H3;1-8H3;2-6H,1H3.

What are the key properties of 2-(6-bromoindazol-1-yl)-4-methyl-1,3-thiazole;4-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

2-(6-bromoindazol-1-yl)-4-methyl-1,3-thiazole;4-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 889.37 g/mol, XLogP of 8.89, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-bromoindazol-1-yl)-4-methyl-1,3-thiazole;4-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 157082565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).