2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-phenyl-1,3-thiazole

C21H21BFNO2S — CID 69050283

IUPAC2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-phenyl-1,3-thiazole
SMILESCC1(C)OB(c2ccc(-c3ncc(-c4ccccc4)s3)cc2F)OC1(C)C
InChIInChI=1S/C21H21BFNO2S/c1-20(2)21(3,4)26-22(25-20)16-11-10-15(12-17(16)23)19-24-13-18(27-19)14-8-6-5-7-9-14/h5-13H,1-4H3
InChIKeyIBKUSKSKOKUWER-UHFFFAOYSA-N
MW381.28 g/mol
LogP4.92
Rot. Bonds3

About 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-phenyl-1,3-thiazole

2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-phenyl-1,3-thiazole (PubChem CID 69050283) has the molecular formula C21H21BFNO2S and a molecular weight of 381.28 g/mol. Its IUPAC name is 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-phenyl-1,3-thiazole.

Molecular Properties

Compound Name2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-phenyl-1,3-thiazole
PubChem CID69050283
Molecular FormulaC21H21BFNO2S
Molecular Weight381.28 g/mol
Exact Mass381.14
IUPAC Name2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-phenyl-1,3-thiazole
SMILESCC1(C)OB(c2ccc(-c3ncc(-c4ccccc4)s3)cc2F)OC1(C)C
InChIInChI=1S/C21H21BFNO2S/c1-20(2)21(3,4)26-22(25-20)16-11-10-15(12-17(16)23)19-24-13-18(27-19)14-8-6-5-7-9-14/h5-13H,1-4H3
InChIKeyIBKUSKSKOKUWER-UHFFFAOYSA-N
XLogP4.92
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 54.92
H-Bond Donors ≤ 50
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 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-phenyl-1,3-thiazole?
The IUPAC name of 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-phenyl-1,3-thiazole (CID 69050283) is 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-phenyl-1,3-thiazole.
What is the SMILES notation for 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-phenyl-1,3-thiazole?
The canonical SMILES for 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-phenyl-1,3-thiazole is CC1(C)OB(c2ccc(-c3ncc(-c4ccccc4)s3)cc2F)OC1(C)C.
What is the InChIKey of 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-phenyl-1,3-thiazole?
The InChIKey is IBKUSKSKOKUWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BFNO2S/c1-20(2)21(3,4)26-22(25-20)16-11-10-15(12-17(16)23)19-24-13-18(27-19)14-8-6-5-7-9-14/h5-13H,1-4H3.
What are the key properties of 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-phenyl-1,3-thiazole?
2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-phenyl-1,3-thiazole has a molecular weight of 381.28 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-phenyl-1,3-thiazole is sourced from PubChem (CID 69050283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).