[5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorophenyl]boronic acid

C12H13BFNO3S — CID 106924390

IUPAC[5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorophenyl]boronic acid
SMILESCc1nc(SCc2ccc(F)c(B(O)O)c2)oc1C
InChIInChI=1S/C12H13BFNO3S/c1-7-8(2)18-12(15-7)19-6-9-3-4-11(14)10(5-9)13(16)17/h3-5,16-17H,6H2,1-2H3
InChIKeyXXVMDRGSKAENHF-UHFFFAOYSA-N
MW281.12 g/mol
LogP1.40
Rot. Bonds4

About [5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorophenyl]boronic acid

[5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorophenyl]boronic acid (PubChem CID 106924390) has the molecular formula C12H13BFNO3S and a molecular weight of 281.12 g/mol. Its IUPAC name is [5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorophenyl]boronic acid
PubChem CID106924390
Molecular FormulaC12H13BFNO3S
Molecular Weight281.12 g/mol
Exact Mass281.07
IUPAC Name[5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorophenyl]boronic acid
SMILESCc1nc(SCc2ccc(F)c(B(O)O)c2)oc1C
InChIInChI=1S/C12H13BFNO3S/c1-7-8(2)18-12(15-7)19-6-9-3-4-11(14)10(5-9)13(16)17/h3-5,16-17H,6H2,1-2H3
InChIKeyXXVMDRGSKAENHF-UHFFFAOYSA-N
XLogP1.40
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.12
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-fluorophenyl]boronic acid
CID 106924383
[2-fluoro-5-(pyrimidin-2-ylsulfanylmethyl)phenyl]boronic acid
CID 54969432
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]pyridin-2-amine
CID 106925657
[2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]boronic acid
CID 107754366
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106922275
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106926190
N-(5-amino-2-fluorophenyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanamide
CID 106922276
4-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106922285
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]butan-1-ol
CID 106923624
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107118434
1-[5-chloro-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-hydroxyphenyl]ethanone
CID 106924089
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine
CID 106922240

Frequently Asked Questions

What is the IUPAC name of [5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorophenyl]boronic acid?
The IUPAC name of [5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorophenyl]boronic acid (CID 106924390) is [5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorophenyl]boronic acid.
What is the SMILES notation for [5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorophenyl]boronic acid?
The canonical SMILES for [5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorophenyl]boronic acid is Cc1nc(SCc2ccc(F)c(B(O)O)c2)oc1C.
What is the InChIKey of [5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorophenyl]boronic acid?
The InChIKey is XXVMDRGSKAENHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BFNO3S/c1-7-8(2)18-12(15-7)19-6-9-3-4-11(14)10(5-9)13(16)17/h3-5,16-17H,6H2,1-2H3.
What are the key properties of [5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorophenyl]boronic acid?
[5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorophenyl]boronic acid has a molecular weight of 281.12 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorophenyl]boronic acid is sourced from PubChem (CID 106924390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).