[2-(phenylcarbamoyl)-1,3-thiazol-4-yl]boronic acid

C10H9BN2O3S — CID 69337288

IUPAC[2-(phenylcarbamoyl)-1,3-thiazol-4-yl]boronic acid
SMILESO=C(Nc1ccccc1)c1nc(B(O)O)cs1
InChIInChI=1S/C10H9BN2O3S/c14-9(12-7-4-2-1-3-5-7)10-13-8(6-17-10)11(15)16/h1-6,15-16H,(H,12,14)
InChIKeyKJEAPIFZRZZRGQ-UHFFFAOYSA-N
MW248.07 g/mol
LogP0.08
Rot. Bonds3

About [2-(phenylcarbamoyl)-1,3-thiazol-4-yl]boronic acid

[2-(phenylcarbamoyl)-1,3-thiazol-4-yl]boronic acid (PubChem CID 69337288) has the molecular formula C10H9BN2O3S and a molecular weight of 248.07 g/mol. Its IUPAC name is [2-(phenylcarbamoyl)-1,3-thiazol-4-yl]boronic acid.

Molecular Properties

Compound Name[2-(phenylcarbamoyl)-1,3-thiazol-4-yl]boronic acid
PubChem CID69337288
Molecular FormulaC10H9BN2O3S
Molecular Weight248.07 g/mol
Exact Mass248.04
IUPAC Name[2-(phenylcarbamoyl)-1,3-thiazol-4-yl]boronic acid
SMILESO=C(Nc1ccccc1)c1nc(B(O)O)cs1
InChIInChI=1S/C10H9BN2O3S/c14-9(12-7-4-2-1-3-5-7)10-13-8(6-17-10)11(15)16/h1-6,15-16H,(H,12,14)
InChIKeyKJEAPIFZRZZRGQ-UHFFFAOYSA-N
XLogP0.08
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.07
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-1,3-benzothiazole-2-carboxamide
CID 900706
2-[(4-tert-butylphenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696532
2-oxo-N-phenyl-3H-1,3,4-thiadiazole-5-carboxamide
CID 12025379
2-(quinolin-3-ylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116697062
N-[2-(dimethylamino)pyrimidin-5-yl]-4-phenyl-1,3-thiazole-2-carboxamide
CID 136517401
N-phenyl-1,3-thiazole-4-carboxamide
CID 62045972
N-(3-methoxyphenyl)-4-methyl-1,3-thiazole-2-carboxamide
CID 110696202
2-(ethenylamino)-N-phenyl-1,3-thiazole-4-carboxamide
CID 145187858
4,5-dimethyl-N-phenylthiophene-3-carboxamide
CID 3475307
2-(azetidin-1-yl)-N-phenyl-1,3-thiazole-4-carboxamide
CID 151079036
molecular hydrogen;N-phenylbenzamide
CID 145238042
2-[(4-chlorobenzoyl)amino]-N-phenyl-1,3-thiazole-4-carboxamide
CID 16915094

Frequently Asked Questions

What is the IUPAC name of [2-(phenylcarbamoyl)-1,3-thiazol-4-yl]boronic acid?
The IUPAC name of [2-(phenylcarbamoyl)-1,3-thiazol-4-yl]boronic acid (CID 69337288) is [2-(phenylcarbamoyl)-1,3-thiazol-4-yl]boronic acid.
What is the SMILES notation for [2-(phenylcarbamoyl)-1,3-thiazol-4-yl]boronic acid?
The canonical SMILES for [2-(phenylcarbamoyl)-1,3-thiazol-4-yl]boronic acid is O=C(Nc1ccccc1)c1nc(B(O)O)cs1.
What is the InChIKey of [2-(phenylcarbamoyl)-1,3-thiazol-4-yl]boronic acid?
The InChIKey is KJEAPIFZRZZRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BN2O3S/c14-9(12-7-4-2-1-3-5-7)10-13-8(6-17-10)11(15)16/h1-6,15-16H,(H,12,14).
What are the key properties of [2-(phenylcarbamoyl)-1,3-thiazol-4-yl]boronic acid?
[2-(phenylcarbamoyl)-1,3-thiazol-4-yl]boronic acid has a molecular weight of 248.07 g/mol, XLogP of 0.08, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(phenylcarbamoyl)-1,3-thiazol-4-yl]boronic acid is sourced from PubChem (CID 69337288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).