[5-(4-fluorophenyl)-1,3-thiazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C15H19BFNO3S — CID 156596965

IUPAC[5-(4-fluorophenyl)-1,3-thiazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1ncsc1-c1ccc(F)cc1
InChIInChI=1S/C15H19BFNO3S/c1-14(2,19)15(3,4)21-16(20)13-12(22-9-18-13)10-5-7-11(17)8-6-10/h5-9,19-20H,1-4H3
InChIKeyATXYSICZQCPPAO-UHFFFAOYSA-N
MW323.20 g/mol
LogP2.20
Rot. Bonds5

About [5-(4-fluorophenyl)-1,3-thiazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

[5-(4-fluorophenyl)-1,3-thiazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 156596965) has the molecular formula C15H19BFNO3S and a molecular weight of 323.20 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-1,3-thiazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-1,3-thiazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID156596965
Molecular FormulaC15H19BFNO3S
Molecular Weight323.20 g/mol
Exact Mass323.12
IUPAC Name[5-(4-fluorophenyl)-1,3-thiazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1ncsc1-c1ccc(F)cc1
InChIInChI=1S/C15H19BFNO3S/c1-14(2,19)15(3,4)21-16(20)13-12(22-9-18-13)10-5-7-11(17)8-6-10/h5-9,19-20H,1-4H3
InChIKeyATXYSICZQCPPAO-UHFFFAOYSA-N
XLogP2.20
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.20
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-fluorophenyl)-1,3-thiazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of [5-(4-fluorophenyl)-1,3-thiazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 156596965) is [5-(4-fluorophenyl)-1,3-thiazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for [5-(4-fluorophenyl)-1,3-thiazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for [5-(4-fluorophenyl)-1,3-thiazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CC(C)(O)C(C)(C)OB(O)c1ncsc1-c1ccc(F)cc1.
What is the InChIKey of [5-(4-fluorophenyl)-1,3-thiazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is ATXYSICZQCPPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BFNO3S/c1-14(2,19)15(3,4)21-16(20)13-12(22-9-18-13)10-5-7-11(17)8-6-10/h5-9,19-20H,1-4H3.
What are the key properties of [5-(4-fluorophenyl)-1,3-thiazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
[5-(4-fluorophenyl)-1,3-thiazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 323.20 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-1,3-thiazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 156596965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).