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

C15H19BBrNO3S — CID 171371109

IUPAC[3-(4-bromo-1,3-thiazol-5-yl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cccc(-c2scnc2Br)c1
InChIInChI=1S/C15H19BBrNO3S/c1-14(2,19)15(3,4)21-16(20)11-7-5-6-10(8-11)12-13(17)18-9-22-12/h5-9,19-20H,1-4H3
InChIKeyORGOWFPKPADLGP-UHFFFAOYSA-N
MW384.10 g/mol
LogP2.83
Rot. Bonds5

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

[3-(4-bromo-1,3-thiazol-5-yl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 171371109) has the molecular formula C15H19BBrNO3S and a molecular weight of 384.10 g/mol. Its IUPAC name is [3-(4-bromo-1,3-thiazol-5-yl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name[3-(4-bromo-1,3-thiazol-5-yl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID171371109
Molecular FormulaC15H19BBrNO3S
Molecular Weight384.10 g/mol
Exact Mass383.04
IUPAC Name[3-(4-bromo-1,3-thiazol-5-yl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cccc(-c2scnc2Br)c1
InChIInChI=1S/C15H19BBrNO3S/c1-14(2,19)15(3,4)21-16(20)11-7-5-6-10(8-11)12-13(17)18-9-22-12/h5-9,19-20H,1-4H3
InChIKeyORGOWFPKPADLGP-UHFFFAOYSA-N
XLogP2.83
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.10
LogP ≤ 52.83
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 [3-(4-bromo-1,3-thiazol-5-yl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of [3-(4-bromo-1,3-thiazol-5-yl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 171371109) is [3-(4-bromo-1,3-thiazol-5-yl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for [3-(4-bromo-1,3-thiazol-5-yl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for [3-(4-bromo-1,3-thiazol-5-yl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CC(C)(O)C(C)(C)OB(O)c1cccc(-c2scnc2Br)c1.
What is the InChIKey of [3-(4-bromo-1,3-thiazol-5-yl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is ORGOWFPKPADLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BBrNO3S/c1-14(2,19)15(3,4)21-16(20)11-7-5-6-10(8-11)12-13(17)18-9-22-12/h5-9,19-20H,1-4H3.
What are the key properties of [3-(4-bromo-1,3-thiazol-5-yl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
[3-(4-bromo-1,3-thiazol-5-yl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 384.10 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromo-1,3-thiazol-5-yl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 171371109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).