[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid

C16H14BN3O2S — CID 168576674

IUPAC[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid
SMILESOB(O)c1ccc(C=NNc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C16H14BN3O2S/c21-17(22)14-8-6-12(7-9-14)10-18-20-16-19-15(11-23-16)13-4-2-1-3-5-13/h1-11,21-22H,(H,19,20)
InChIKeyUVWPGBDYPOEHEF-UHFFFAOYSA-N
MW323.19 g/mol
LogP1.94
Rot. Bonds5

About [4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid

[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid (PubChem CID 168576674) has the molecular formula C16H14BN3O2S and a molecular weight of 323.19 g/mol. Its IUPAC name is [4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid
PubChem CID168576674
Molecular FormulaC16H14BN3O2S
Molecular Weight323.19 g/mol
Exact Mass323.09
IUPAC Name[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid
SMILESOB(O)c1ccc(C=NNc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C16H14BN3O2S/c21-17(22)14-8-6-12(7-9-14)10-18-20-16-19-15(11-23-16)13-4-2-1-3-5-13/h1-11,21-22H,(H,19,20)
InChIKeyUVWPGBDYPOEHEF-UHFFFAOYSA-N
XLogP1.94
TPSA77.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 135501477
N-[(4-iodophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579078
N-[(E)-(4-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine;hydrobromide
CID 44789214
N-[(E)-(4-bromophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine;hydrobromide
CID 146050746
[3-methyl-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid
CID 168578894
4-[(Z)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate
CID 7822015
N-[[4-(dimethylamino)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 3295773
4-phenyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 168577407
5-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 168577394
2-[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid
CID 168576884
4-phenyl-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 27273511
N-[(E)-(4-imidazol-1-ylphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 86580247

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid?
The IUPAC name of [4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid (CID 168576674) is [4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid?
The canonical SMILES for [4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid is OB(O)c1ccc(C=NNc2nc(-c3ccccc3)cs2)cc1.
What is the InChIKey of [4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid?
The InChIKey is UVWPGBDYPOEHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BN3O2S/c21-17(22)14-8-6-12(7-9-14)10-18-20-16-19-15(11-23-16)13-4-2-1-3-5-13/h1-11,21-22H,(H,19,20).
What are the key properties of [4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid?
[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid has a molecular weight of 323.19 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid is sourced from PubChem (CID 168576674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).