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

C16H18BNO4S — CID 75486944

IUPAC2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCC1(C)OB(c2ccc(-c3nc(C(=O)O)cs3)cc2)OC1(C)C
InChIInChI=1S/C16H18BNO4S/c1-15(2)16(3,4)22-17(21-15)11-7-5-10(6-8-11)13-18-12(9-23-13)14(19)20/h5-9H,1-4H3,(H,19,20)
InChIKeyCFATZSQTZLYJHG-UHFFFAOYSA-N
MW331.20 g/mol
LogP2.81
Rot. Bonds3

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

2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 75486944) has the molecular formula C16H18BNO4S and a molecular weight of 331.20 g/mol. Its IUPAC name is 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID75486944
Molecular FormulaC16H18BNO4S
Molecular Weight331.20 g/mol
Exact Mass331.10
IUPAC Name2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCC1(C)OB(c2ccc(-c3nc(C(=O)O)cs3)cc2)OC1(C)C
InChIInChI=1S/C16H18BNO4S/c1-15(2)16(3,4)22-17(21-15)11-7-5-10(6-8-11)13-18-12(9-23-13)14(19)20/h5-9H,1-4H3,(H,19,20)
InChIKeyCFATZSQTZLYJHG-UHFFFAOYSA-N
XLogP2.81
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 52.81
H-Bond Donors ≤ 51
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 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-4-carboxylic acid (CID 75486944) is 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-4-carboxylic acid is CC1(C)OB(c2ccc(-c3nc(C(=O)O)cs3)cc2)OC1(C)C.
What is the InChIKey of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is CFATZSQTZLYJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BNO4S/c1-15(2)16(3,4)22-17(21-15)11-7-5-10(6-8-11)13-18-12(9-23-13)14(19)20/h5-9H,1-4H3,(H,19,20).
What are the key properties of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-4-carboxylic acid?
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 331.20 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 75486944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).