(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-thiophen-3-yl-1,3-thiazol-5-yl)borinic acid

C13H18BNO3S2 — CID 171371138

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-thiophen-3-yl-1,3-thiazol-5-yl)borinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1scnc1-c1ccsc1
InChIInChI=1S/C13H18BNO3S2/c1-12(2,16)13(3,4)18-14(17)11-10(15-8-20-11)9-5-6-19-7-9/h5-8,16-17H,1-4H3
InChIKeyMMWFYPRHPBCJET-UHFFFAOYSA-N
MW311.24 g/mol
LogP2.13
Rot. Bonds5

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-thiophen-3-yl-1,3-thiazol-5-yl)borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-thiophen-3-yl-1,3-thiazol-5-yl)borinic acid (PubChem CID 171371138) has the molecular formula C13H18BNO3S2 and a molecular weight of 311.24 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-thiophen-3-yl-1,3-thiazol-5-yl)borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-thiophen-3-yl-1,3-thiazol-5-yl)borinic acid
PubChem CID171371138
Molecular FormulaC13H18BNO3S2
Molecular Weight311.24 g/mol
Exact Mass311.08
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-thiophen-3-yl-1,3-thiazol-5-yl)borinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1scnc1-c1ccsc1
InChIInChI=1S/C13H18BNO3S2/c1-12(2,16)13(3,4)18-14(17)11-10(15-8-20-11)9-5-6-19-7-9/h5-8,16-17H,1-4H3
InChIKeyMMWFYPRHPBCJET-UHFFFAOYSA-N
XLogP2.13
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-thiophen-3-yl-1,3-thiazol-5-yl)borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-thiophen-3-yl-1,3-thiazol-5-yl)borinic acid (CID 171371138) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-thiophen-3-yl-1,3-thiazol-5-yl)borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-thiophen-3-yl-1,3-thiazol-5-yl)borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-thiophen-3-yl-1,3-thiazol-5-yl)borinic acid is CC(C)(O)C(C)(C)OB(O)c1scnc1-c1ccsc1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-thiophen-3-yl-1,3-thiazol-5-yl)borinic acid?
The InChIKey is MMWFYPRHPBCJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BNO3S2/c1-12(2,16)13(3,4)18-14(17)11-10(15-8-20-11)9-5-6-19-7-9/h5-8,16-17H,1-4H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-thiophen-3-yl-1,3-thiazol-5-yl)borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-thiophen-3-yl-1,3-thiazol-5-yl)borinic acid has a molecular weight of 311.24 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-thiophen-3-yl-1,3-thiazol-5-yl)borinic acid is sourced from PubChem (CID 171371138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).