[2-(1-benzofuran-3-yl)-1-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]ethyl]boronic acid

C16H16BN3O5S — CID 174046947

IUPAC[2-(1-benzofuran-3-yl)-1-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]ethyl]boronic acid
SMILESCc1csc(NC(=O)C(=O)NC(Cc2coc3ccccc23)B(O)O)n1
InChIInChI=1S/C16H16BN3O5S/c1-9-8-26-16(18-9)20-15(22)14(21)19-13(17(23)24)6-10-7-25-12-5-3-2-4-11(10)12/h2-5,7-8,13,23-24H,6H2,1H3,(H,19,21)(H,18,20,22)
InChIKeyHEQTXZLEVJWGHH-UHFFFAOYSA-N
MW373.20 g/mol
LogP0.88
Rot. Bonds5

About [2-(1-benzofuran-3-yl)-1-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]ethyl]boronic acid

[2-(1-benzofuran-3-yl)-1-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]ethyl]boronic acid (PubChem CID 174046947) has the molecular formula C16H16BN3O5S and a molecular weight of 373.20 g/mol. Its IUPAC name is [2-(1-benzofuran-3-yl)-1-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[2-(1-benzofuran-3-yl)-1-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]ethyl]boronic acid
PubChem CID174046947
Molecular FormulaC16H16BN3O5S
Molecular Weight373.20 g/mol
Exact Mass373.09
IUPAC Name[2-(1-benzofuran-3-yl)-1-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]ethyl]boronic acid
SMILESCc1csc(NC(=O)C(=O)NC(Cc2coc3ccccc23)B(O)O)n1
InChIInChI=1S/C16H16BN3O5S/c1-9-8-26-16(18-9)20-15(22)14(21)19-13(17(23)24)6-10-7-25-12-5-3-2-4-11(10)12/h2-5,7-8,13,23-24H,6H2,1H3,(H,19,21)(H,18,20,22)
InChIKeyHEQTXZLEVJWGHH-UHFFFAOYSA-N
XLogP0.88
TPSA124.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.20
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-(1-benzofuran-3-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 110463883
[2-(1-benzofuran-3-yl)-1-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]ethyl]boronic acid
CID 174046875
[2-(1-benzofuran-3-yl)-1-[[2-[(4-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid
CID 175573277
[2-(1-benzofuran-3-yl)-1-[[2-[methoxy(methyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid
CID 175583141
N-(4-methyl-1,3-thiazol-2-yl)-N'-(1-phenylethyl)oxamide
CID 44997308
[2-(1-benzofuran-3-yl)-1-[[2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-2-oxoacetyl]amino]ethyl]boronic acid
CID 174046918
[2-(1-benzofuran-3-yl)-1-[[2-(2,6-dichlorophenyl)acetyl]amino]ethyl]boronic acid
CID 145054166
[2-(1-benzofuran-3-yl)-1-(3-pyridin-4-ylpropanoylamino)ethyl]boronic acid
CID 78135486
[(1S)-2-(1-benzofuran-3-yl)-1-chloroethyl]boronic acid
CID 175781781
[2-(1-benzofuran-3-yl)-1-[[(2R)-2-ethoxy-2-phenylacetyl]amino]ethyl]boronic acid
CID 145054177
[(1R)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-[2-(dimethylcarbamoyl)phenyl]propanoyl]amino]ethyl]boronic acid
CID 140861791
[2-(1-benzofuran-3-yl)-1-[[2-(4-cyanophenyl)acetyl]amino]ethyl]boronic acid
CID 147953274

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzofuran-3-yl)-1-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]ethyl]boronic acid?
The IUPAC name of [2-(1-benzofuran-3-yl)-1-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]ethyl]boronic acid (CID 174046947) is [2-(1-benzofuran-3-yl)-1-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]ethyl]boronic acid.
What is the SMILES notation for [2-(1-benzofuran-3-yl)-1-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]ethyl]boronic acid?
The canonical SMILES for [2-(1-benzofuran-3-yl)-1-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]ethyl]boronic acid is Cc1csc(NC(=O)C(=O)NC(Cc2coc3ccccc23)B(O)O)n1.
What is the InChIKey of [2-(1-benzofuran-3-yl)-1-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]ethyl]boronic acid?
The InChIKey is HEQTXZLEVJWGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BN3O5S/c1-9-8-26-16(18-9)20-15(22)14(21)19-13(17(23)24)6-10-7-25-12-5-3-2-4-11(10)12/h2-5,7-8,13,23-24H,6H2,1H3,(H,19,21)(H,18,20,22).
What are the key properties of [2-(1-benzofuran-3-yl)-1-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]ethyl]boronic acid?
[2-(1-benzofuran-3-yl)-1-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]ethyl]boronic acid has a molecular weight of 373.20 g/mol, XLogP of 0.88, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzofuran-3-yl)-1-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]ethyl]boronic acid is sourced from PubChem (CID 174046947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).