1-hydroxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3H-2,1-benzoxaborole-6-carboxamide

C18H15BN2O3S — CID 140761886

IUPAC1-hydroxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3H-2,1-benzoxaborole-6-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)c3ccc4c(c3)B(O)OC4)n2)cc1
InChIInChI=1S/C18H15BN2O3S/c1-11-2-4-12(5-3-11)16-10-25-18(20-16)21-17(22)13-6-7-14-9-24-19(23)15(14)8-13/h2-8,10,23H,9H2,1H3,(H,20,21,22)
InChIKeyIHPSJQBMALCXQK-UHFFFAOYSA-N
MW350.21 g/mol
LogP2.59
Rot. Bonds3

About 1-hydroxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3H-2,1-benzoxaborole-6-carboxamide

1-hydroxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3H-2,1-benzoxaborole-6-carboxamide (PubChem CID 140761886) has the molecular formula C18H15BN2O3S and a molecular weight of 350.21 g/mol. Its IUPAC name is 1-hydroxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3H-2,1-benzoxaborole-6-carboxamide.

Molecular Properties

Compound Name1-hydroxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3H-2,1-benzoxaborole-6-carboxamide
PubChem CID140761886
Molecular FormulaC18H15BN2O3S
Molecular Weight350.21 g/mol
Exact Mass350.09
IUPAC Name1-hydroxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3H-2,1-benzoxaborole-6-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)c3ccc4c(c3)B(O)OC4)n2)cc1
InChIInChI=1S/C18H15BN2O3S/c1-11-2-4-12(5-3-11)16-10-25-18(20-16)21-17(22)13-6-7-14-9-24-19(23)15(14)8-13/h2-8,10,23H,9H2,1H3,(H,20,21,22)
InChIKeyIHPSJQBMALCXQK-UHFFFAOYSA-N
XLogP2.59
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 2562898
3-(4-methoxyphenyl)-4-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 139050491
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide
CID 721661
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 3247994
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-propan-2-ylsulfonylbenzamide
CID 18587128
5-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 16953644
4-methyl-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]benzamide
CID 5019698
4-phenyl-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 4220609
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)naphthalene-2-carboxamide
CID 7917223
N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4577932
3,4-dimethyl-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)benzamide
CID 4277786
N-[4-[4-(dimethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-4-methylbenzamide
CID 34314459

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3H-2,1-benzoxaborole-6-carboxamide?
The IUPAC name of 1-hydroxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3H-2,1-benzoxaborole-6-carboxamide (CID 140761886) is 1-hydroxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3H-2,1-benzoxaborole-6-carboxamide.
What is the SMILES notation for 1-hydroxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3H-2,1-benzoxaborole-6-carboxamide?
The canonical SMILES for 1-hydroxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3H-2,1-benzoxaborole-6-carboxamide is Cc1ccc(-c2csc(NC(=O)c3ccc4c(c3)B(O)OC4)n2)cc1.
What is the InChIKey of 1-hydroxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3H-2,1-benzoxaborole-6-carboxamide?
The InChIKey is IHPSJQBMALCXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BN2O3S/c1-11-2-4-12(5-3-11)16-10-25-18(20-16)21-17(22)13-6-7-14-9-24-19(23)15(14)8-13/h2-8,10,23H,9H2,1H3,(H,20,21,22).
What are the key properties of 1-hydroxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3H-2,1-benzoxaborole-6-carboxamide?
1-hydroxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3H-2,1-benzoxaborole-6-carboxamide has a molecular weight of 350.21 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3H-2,1-benzoxaborole-6-carboxamide is sourced from PubChem (CID 140761886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).