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

C17H20BN3O2S — CID 140798488

IUPAC4-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole
SMILESCc1csc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)n1
InChIInChI=1S/C17H20BN3O2S/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/h6-10H,1-5H3
InChIKeyKXODCMJPQUSNGK-UHFFFAOYSA-N
MW341.25 g/mol
LogP3.09
Rot. Bonds2

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

4-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole (PubChem CID 140798488) has the molecular formula C17H20BN3O2S and a molecular weight of 341.25 g/mol. Its IUPAC name is 4-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole
PubChem CID140798488
Molecular FormulaC17H20BN3O2S
Molecular Weight341.25 g/mol
Exact Mass341.14
IUPAC Name4-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole
SMILESCc1csc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)n1
InChIInChI=1S/C17H20BN3O2S/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/h6-10H,1-5H3
InChIKeyKXODCMJPQUSNGK-UHFFFAOYSA-N
XLogP3.09
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole?
The IUPAC name of 4-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole (CID 140798488) is 4-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole?
The canonical SMILES for 4-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole is Cc1csc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)n1.
What is the InChIKey of 4-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole?
The InChIKey is KXODCMJPQUSNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BN3O2S/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/h6-10H,1-5H3.
What are the key properties of 4-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole?
4-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole has a molecular weight of 341.25 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-1,3-thiazole is sourced from PubChem (CID 140798488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).