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

C17H16BN3O2S — CID 168578894

IUPAC[3-methyl-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid
SMILESCc1cc(B(O)O)ccc1C=NNc1nc(-c2ccccc2)cs1
InChIInChI=1S/C17H16BN3O2S/c1-12-9-15(18(22)23)8-7-14(12)10-19-21-17-20-16(11-24-17)13-5-3-2-4-6-13/h2-11,22-23H,1H3,(H,20,21)
InChIKeyGLZFQDPCTGTEKT-UHFFFAOYSA-N
MW337.21 g/mol
LogP2.24
Rot. Bonds5

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

[3-methyl-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid (PubChem CID 168578894) has the molecular formula C17H16BN3O2S and a molecular weight of 337.21 g/mol. Its IUPAC name is [3-methyl-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-methyl-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid
PubChem CID168578894
Molecular FormulaC17H16BN3O2S
Molecular Weight337.21 g/mol
Exact Mass337.11
IUPAC Name[3-methyl-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid
SMILESCc1cc(B(O)O)ccc1C=NNc1nc(-c2ccccc2)cs1
InChIInChI=1S/C17H16BN3O2S/c1-12-9-15(18(22)23)8-7-14(12)10-19-21-17-20-16(11-24-17)13-5-3-2-4-6-13/h2-11,22-23H,1H3,(H,20,21)
InChIKeyGLZFQDPCTGTEKT-UHFFFAOYSA-N
XLogP2.24
TPSA77.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 52.24
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

N-[(4-bromo-2-methylphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578465
[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid
CID 168576674
2-methyl-6-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 137099417
N-[(2-methyl-4-propoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577174
4-(4-fluorophenyl)-N-[(Z)-(2-methylphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 42459700
N-[(3,5-difluoro-2-methylphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578871
4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 2845153
4-iodo-3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 168579252
N-[(2,4-difluoro-3-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577365
4-bromo-2,3-dimethoxy-6-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 168577493
N-(naphthalen-1-ylmethylideneamino)-4-phenyl-1,3-thiazol-2-amine
CID 40562842
5-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 168577394

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid?
The IUPAC name of [3-methyl-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid (CID 168578894) is [3-methyl-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-methyl-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid?
The canonical SMILES for [3-methyl-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid is Cc1cc(B(O)O)ccc1C=NNc1nc(-c2ccccc2)cs1.
What is the InChIKey of [3-methyl-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid?
The InChIKey is GLZFQDPCTGTEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BN3O2S/c1-12-9-15(18(22)23)8-7-14(12)10-19-21-17-20-16(11-24-17)13-5-3-2-4-6-13/h2-11,22-23H,1H3,(H,20,21).
What are the key properties of [3-methyl-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid?
[3-methyl-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid has a molecular weight of 337.21 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid is sourced from PubChem (CID 168578894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).