2-[[3-(2-ethoxy-2-oxoethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]-1,3-thiazole-5-carboxylic acid

C16H16BNO7S — CID 58292824

IUPAC2-[[3-(2-ethoxy-2-oxoethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]-1,3-thiazole-5-carboxylic acid
SMILESCCOC(=O)CC1OB(O)c2cc(Oc3ncc(C(=O)O)s3)cc(C)c21
InChIInChI=1S/C16H16BNO7S/c1-3-23-13(19)6-11-14-8(2)4-9(5-10(14)17(22)25-11)24-16-18-7-12(26-16)15(20)21/h4-5,7,11,22H,3,6H2,1-2H3,(H,20,21)
InChIKeyJHJGHUUAPLGBQP-UHFFFAOYSA-N
MW377.18 g/mol
LogP1.65
Rot. Bonds6

About 2-[[3-(2-ethoxy-2-oxoethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]-1,3-thiazole-5-carboxylic acid

2-[[3-(2-ethoxy-2-oxoethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]-1,3-thiazole-5-carboxylic acid (PubChem CID 58292824) has the molecular formula C16H16BNO7S and a molecular weight of 377.18 g/mol. Its IUPAC name is 2-[[3-(2-ethoxy-2-oxoethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(2-ethoxy-2-oxoethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]-1,3-thiazole-5-carboxylic acid
PubChem CID58292824
Molecular FormulaC16H16BNO7S
Molecular Weight377.18 g/mol
Exact Mass377.07
IUPAC Name2-[[3-(2-ethoxy-2-oxoethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]-1,3-thiazole-5-carboxylic acid
SMILESCCOC(=O)CC1OB(O)c2cc(Oc3ncc(C(=O)O)s3)cc(C)c21
InChIInChI=1S/C16H16BNO7S/c1-3-23-13(19)6-11-14-8(2)4-9(5-10(14)17(22)25-11)24-16-18-7-12(26-16)15(20)21/h4-5,7,11,22H,3,6H2,1-2H3,(H,20,21)
InChIKeyJHJGHUUAPLGBQP-UHFFFAOYSA-N
XLogP1.65
TPSA115.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.18
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[[3-(2-ethoxy-2-oxoethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[3-(2-ethoxy-2-oxoethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]-1,3-thiazole-5-carboxylic acid (CID 58292824) is 2-[[3-(2-ethoxy-2-oxoethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[3-(2-ethoxy-2-oxoethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[3-(2-ethoxy-2-oxoethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]-1,3-thiazole-5-carboxylic acid is CCOC(=O)CC1OB(O)c2cc(Oc3ncc(C(=O)O)s3)cc(C)c21.
What is the InChIKey of 2-[[3-(2-ethoxy-2-oxoethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]-1,3-thiazole-5-carboxylic acid?
The InChIKey is JHJGHUUAPLGBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BNO7S/c1-3-23-13(19)6-11-14-8(2)4-9(5-10(14)17(22)25-11)24-16-18-7-12(26-16)15(20)21/h4-5,7,11,22H,3,6H2,1-2H3,(H,20,21).
What are the key properties of 2-[[3-(2-ethoxy-2-oxoethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]-1,3-thiazole-5-carboxylic acid?
2-[[3-(2-ethoxy-2-oxoethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]-1,3-thiazole-5-carboxylic acid has a molecular weight of 377.18 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-ethoxy-2-oxoethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 58292824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).