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

C14H12BNO7S — CID 58292752

IUPAC2-[[3-(carboxymethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(Oc2nc(C(=O)O)cs2)cc2c1C(CC(=O)O)OB2O
InChIInChI=1S/C14H12BNO7S/c1-6-2-7(22-14-16-9(5-24-14)13(19)20)3-8-12(6)10(4-11(17)18)23-15(8)21/h2-3,5,10,21H,4H2,1H3,(H,17,18)(H,19,20)
InChIKeyHBFZSKOIVOYECT-UHFFFAOYSA-N
MW349.13 g/mol
LogP1.18
Rot. Bonds5

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

2-[[3-(carboxymethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]-1,3-thiazole-4-carboxylic acid (PubChem CID 58292752) has the molecular formula C14H12BNO7S and a molecular weight of 349.13 g/mol. Its IUPAC name is 2-[[3-(carboxymethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(carboxymethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]-1,3-thiazole-4-carboxylic acid
PubChem CID58292752
Molecular FormulaC14H12BNO7S
Molecular Weight349.13 g/mol
Exact Mass349.04
IUPAC Name2-[[3-(carboxymethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(Oc2nc(C(=O)O)cs2)cc2c1C(CC(=O)O)OB2O
InChIInChI=1S/C14H12BNO7S/c1-6-2-7(22-14-16-9(5-24-14)13(19)20)3-8-12(6)10(4-11(17)18)23-15(8)21/h2-3,5,10,21H,4H2,1H3,(H,17,18)(H,19,20)
InChIKeyHBFZSKOIVOYECT-UHFFFAOYSA-N
XLogP1.18
TPSA126.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.13
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(carboxymethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[3-(carboxymethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]-1,3-thiazole-4-carboxylic acid (CID 58292752) is 2-[[3-(carboxymethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[3-(carboxymethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[3-(carboxymethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]-1,3-thiazole-4-carboxylic acid is Cc1cc(Oc2nc(C(=O)O)cs2)cc2c1C(CC(=O)O)OB2O.
What is the InChIKey of 2-[[3-(carboxymethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]-1,3-thiazole-4-carboxylic acid?
The InChIKey is HBFZSKOIVOYECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BNO7S/c1-6-2-7(22-14-16-9(5-24-14)13(19)20)3-8-12(6)10(4-11(17)18)23-15(8)21/h2-3,5,10,21H,4H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[3-(carboxymethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]-1,3-thiazole-4-carboxylic acid?
2-[[3-(carboxymethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]-1,3-thiazole-4-carboxylic acid has a molecular weight of 349.13 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(carboxymethyl)-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-6-yl]oxy]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 58292752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).