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

C16H19BFNO2S — CID 167504238

IUPAC5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole
SMILESCc1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)s1
InChIInChI=1S/C16H19BFNO2S/c1-10-19-9-14(22-10)12-7-6-11(8-13(12)18)17-20-15(2,3)16(4,5)21-17/h6-9H,1-5H3
InChIKeyWZVPFNKTBBSFGO-UHFFFAOYSA-N
MW319.21 g/mol
LogP3.56
Rot. Bonds2

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

5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole (PubChem CID 167504238) has the molecular formula C16H19BFNO2S and a molecular weight of 319.21 g/mol. Its IUPAC name is 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole
PubChem CID167504238
Molecular FormulaC16H19BFNO2S
Molecular Weight319.21 g/mol
Exact Mass319.12
IUPAC Name5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole
SMILESCc1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)s1
InChIInChI=1S/C16H19BFNO2S/c1-10-19-9-14(22-10)12-7-6-11(8-13(12)18)17-20-15(2,3)16(4,5)21-17/h6-9H,1-5H3
InChIKeyWZVPFNKTBBSFGO-UHFFFAOYSA-N
XLogP3.56
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 53.56
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 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole?
The IUPAC name of 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole (CID 167504238) is 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole is Cc1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)s1.
What is the InChIKey of 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole?
The InChIKey is WZVPFNKTBBSFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BFNO2S/c1-10-19-9-14(22-10)12-7-6-11(8-13(12)18)17-20-15(2,3)16(4,5)21-17/h6-9H,1-5H3.
What are the key properties of 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole?
5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole has a molecular weight of 319.21 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 167504238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).