[2-(2-carbamoylphenyl)-3-(1,3-thiazol-2-ylcarbamoyl)phenyl]boronic acid

C17H14BN3O4S — CID 87176257

IUPAC[2-(2-carbamoylphenyl)-3-(1,3-thiazol-2-ylcarbamoyl)phenyl]boronic acid
SMILESNC(=O)c1ccccc1-c1c(B(O)O)cccc1C(=O)Nc1nccs1
InChIInChI=1S/C17H14BN3O4S/c19-15(22)11-5-2-1-4-10(11)14-12(6-3-7-13(14)18(24)25)16(23)21-17-20-8-9-26-17/h1-9,24-25H,(H2,19,22)(H,20,21,23)
InChIKeyFOWOXYNDZRONRJ-UHFFFAOYSA-N
MW367.20 g/mol
LogP0.84
Rot. Bonds5

About [2-(2-carbamoylphenyl)-3-(1,3-thiazol-2-ylcarbamoyl)phenyl]boronic acid

[2-(2-carbamoylphenyl)-3-(1,3-thiazol-2-ylcarbamoyl)phenyl]boronic acid (PubChem CID 87176257) has the molecular formula C17H14BN3O4S and a molecular weight of 367.20 g/mol. Its IUPAC name is [2-(2-carbamoylphenyl)-3-(1,3-thiazol-2-ylcarbamoyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-(2-carbamoylphenyl)-3-(1,3-thiazol-2-ylcarbamoyl)phenyl]boronic acid
PubChem CID87176257
Molecular FormulaC17H14BN3O4S
Molecular Weight367.20 g/mol
Exact Mass367.08
IUPAC Name[2-(2-carbamoylphenyl)-3-(1,3-thiazol-2-ylcarbamoyl)phenyl]boronic acid
SMILESNC(=O)c1ccccc1-c1c(B(O)O)cccc1C(=O)Nc1nccs1
InChIInChI=1S/C17H14BN3O4S/c19-15(22)11-5-2-1-4-10(11)14-12(6-3-7-13(14)18(24)25)16(23)21-17-20-8-9-26-17/h1-9,24-25H,(H2,19,22)(H,20,21,23)
InChIKeyFOWOXYNDZRONRJ-UHFFFAOYSA-N
XLogP0.84
TPSA125.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-(methylamino)-N-(1,3-thiazol-2-yl)benzamide
CID 143922390
2,3-difluoro-N-(1,3-thiazol-2-yl)benzamide
CID 62650804
2-[tert-butyl(hydroxy)amino]-N-(1,3-thiazol-2-yl)benzamide
CID 22320712
2-(propan-2-ylamino)-N-(1,3-thiazol-2-yl)benzamide
CID 63107522
N-(1,3-thiazol-2-yl)phenazine-1-carboxamide
CID 3713587
2-(1,3-thiazol-2-yl)benzamide;hydrobromide
CID 143596918
2-[(2-methylpropan-2-yl)oxy]-N-(1,3-thiazol-2-yl)benzamide
CID 110464702
2-ethylsulfonyl-N-(1,3-thiazol-2-yl)benzamide
CID 7295168
N-[4-(2-carbamoylphenyl)-3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]-2-methylbenzamide
CID 174473651
2-[[amino-(diaminomethylideneamino)methylidene]amino]-N-(1,3-thiazol-2-yl)benzamide
CID 168602042
N-(1,3-thiazol-2-yl)benzamide;hydrochloride
CID 141066064
2-[(2-methoxybenzoyl)amino]-N-(1,3-thiazol-2-yl)benzamide
CID 17361063

Frequently Asked Questions

What is the IUPAC name of [2-(2-carbamoylphenyl)-3-(1,3-thiazol-2-ylcarbamoyl)phenyl]boronic acid?
The IUPAC name of [2-(2-carbamoylphenyl)-3-(1,3-thiazol-2-ylcarbamoyl)phenyl]boronic acid (CID 87176257) is [2-(2-carbamoylphenyl)-3-(1,3-thiazol-2-ylcarbamoyl)phenyl]boronic acid.
What is the SMILES notation for [2-(2-carbamoylphenyl)-3-(1,3-thiazol-2-ylcarbamoyl)phenyl]boronic acid?
The canonical SMILES for [2-(2-carbamoylphenyl)-3-(1,3-thiazol-2-ylcarbamoyl)phenyl]boronic acid is NC(=O)c1ccccc1-c1c(B(O)O)cccc1C(=O)Nc1nccs1.
What is the InChIKey of [2-(2-carbamoylphenyl)-3-(1,3-thiazol-2-ylcarbamoyl)phenyl]boronic acid?
The InChIKey is FOWOXYNDZRONRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BN3O4S/c19-15(22)11-5-2-1-4-10(11)14-12(6-3-7-13(14)18(24)25)16(23)21-17-20-8-9-26-17/h1-9,24-25H,(H2,19,22)(H,20,21,23).
What are the key properties of [2-(2-carbamoylphenyl)-3-(1,3-thiazol-2-ylcarbamoyl)phenyl]boronic acid?
[2-(2-carbamoylphenyl)-3-(1,3-thiazol-2-ylcarbamoyl)phenyl]boronic acid has a molecular weight of 367.20 g/mol, XLogP of 0.84, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-carbamoylphenyl)-3-(1,3-thiazol-2-ylcarbamoyl)phenyl]boronic acid is sourced from PubChem (CID 87176257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).