5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thiophen-2-yl-1H-imidazole

C13H17BN2O2S — CID 172644189

IUPAC5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thiophen-2-yl-1H-imidazole
SMILESCC1(C)OB(c2cnc(-c3cccs3)[nH]2)OC1(C)C
InChIInChI=1S/C13H17BN2O2S/c1-12(2)13(3,4)18-14(17-12)10-8-15-11(16-10)9-6-5-7-19-9/h5-8H,1-4H3,(H,15,16)
InChIKeyIZUQSYHCXLKJGD-UHFFFAOYSA-N
MW276.17 g/mol
LogP2.44
Rot. Bonds2

About 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thiophen-2-yl-1H-imidazole

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thiophen-2-yl-1H-imidazole (PubChem CID 172644189) has the molecular formula C13H17BN2O2S and a molecular weight of 276.17 g/mol. Its IUPAC name is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thiophen-2-yl-1H-imidazole.

Molecular Properties

Compound Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thiophen-2-yl-1H-imidazole
PubChem CID172644189
Molecular FormulaC13H17BN2O2S
Molecular Weight276.17 g/mol
Exact Mass276.11
IUPAC Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thiophen-2-yl-1H-imidazole
SMILESCC1(C)OB(c2cnc(-c3cccs3)[nH]2)OC1(C)C
InChIInChI=1S/C13H17BN2O2S/c1-12(2)13(3,4)18-14(17-12)10-8-15-11(16-10)9-6-5-7-19-9/h5-8H,1-4H3,(H,15,16)
InChIKeyIZUQSYHCXLKJGD-UHFFFAOYSA-N
XLogP2.44
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.17
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thiophen-2-yl-1H-imidazole?
The IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thiophen-2-yl-1H-imidazole (CID 172644189) is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thiophen-2-yl-1H-imidazole.
What is the SMILES notation for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thiophen-2-yl-1H-imidazole?
The canonical SMILES for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thiophen-2-yl-1H-imidazole is CC1(C)OB(c2cnc(-c3cccs3)[nH]2)OC1(C)C.
What is the InChIKey of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thiophen-2-yl-1H-imidazole?
The InChIKey is IZUQSYHCXLKJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN2O2S/c1-12(2)13(3,4)18-14(17-12)10-8-15-11(16-10)9-6-5-7-19-9/h5-8H,1-4H3,(H,15,16).
What are the key properties of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thiophen-2-yl-1H-imidazole?
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thiophen-2-yl-1H-imidazole has a molecular weight of 276.17 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thiophen-2-yl-1H-imidazole is sourced from PubChem (CID 172644189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).