2-[[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole

C29H34BNO3S — CID 66863775

IUPAC2-[[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole
SMILESCC1(C)OB(c2ccc(C3(c4ccc(OCc5nccs5)cc4)CC4CCC3C4)cc2)OC1(C)C
InChIInChI=1S/C29H34BNO3S/c1-27(2)28(3,4)34-30(33-27)24-11-7-21(8-12-24)29(18-20-5-6-23(29)17-20)22-9-13-25(14-10-22)32-19-26-31-15-16-35-26/h7-16,20,23H,5-6,17-19H2,1-4H3
InChIKeyIWSIMRGJVZJBRZ-UHFFFAOYSA-N
MW487.47 g/mol
LogP6.13
Rot. Bonds6

About 2-[[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole

2-[[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole (PubChem CID 66863775) has the molecular formula C29H34BNO3S and a molecular weight of 487.47 g/mol. Its IUPAC name is 2-[[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole
PubChem CID66863775
Molecular FormulaC29H34BNO3S
Molecular Weight487.47 g/mol
Exact Mass487.24
IUPAC Name2-[[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole
SMILESCC1(C)OB(c2ccc(C3(c4ccc(OCc5nccs5)cc4)CC4CCC3C4)cc2)OC1(C)C
InChIInChI=1S/C29H34BNO3S/c1-27(2)28(3,4)34-30(33-27)24-11-7-21(8-12-24)29(18-20-5-6-23(29)17-20)22-9-13-25(14-10-22)32-19-26-31-15-16-35-26/h7-16,20,23H,5-6,17-19H2,1-4H3
InChIKeyIWSIMRGJVZJBRZ-UHFFFAOYSA-N
XLogP6.13
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.47
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole?
The IUPAC name of 2-[[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole (CID 66863775) is 2-[[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole is CC1(C)OB(c2ccc(C3(c4ccc(OCc5nccs5)cc4)CC4CCC3C4)cc2)OC1(C)C.
What is the InChIKey of 2-[[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole?
The InChIKey is IWSIMRGJVZJBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BNO3S/c1-27(2)28(3,4)34-30(33-27)24-11-7-21(8-12-24)29(18-20-5-6-23(29)17-20)22-9-13-25(14-10-22)32-19-26-31-15-16-35-26/h7-16,20,23H,5-6,17-19H2,1-4H3.
What are the key properties of 2-[[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole?
2-[[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole has a molecular weight of 487.47 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]-1,3-thiazole is sourced from PubChem (CID 66863775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).