[2,6-dimethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid

C13H16BN3O4S — CID 168619326

IUPAC[2,6-dimethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid
SMILESCOc1cc(C=NNc2nc(C)cs2)cc(OC)c1B(O)O
InChIInChI=1S/C13H16BN3O4S/c1-8-7-22-13(16-8)17-15-6-9-4-10(20-2)12(14(18)19)11(5-9)21-3/h4-7,18-19H,1-3H3,(H,16,17)
InChIKeyYMVYOKXTWDJDDQ-UHFFFAOYSA-N
MW321.17 g/mol
LogP0.59
Rot. Bonds6

About [2,6-dimethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid

[2,6-dimethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid (PubChem CID 168619326) has the molecular formula C13H16BN3O4S and a molecular weight of 321.17 g/mol. Its IUPAC name is [2,6-dimethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2,6-dimethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid
PubChem CID168619326
Molecular FormulaC13H16BN3O4S
Molecular Weight321.17 g/mol
Exact Mass321.10
IUPAC Name[2,6-dimethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid
SMILESCOc1cc(C=NNc2nc(C)cs2)cc(OC)c1B(O)O
InChIInChI=1S/C13H16BN3O4S/c1-8-7-22-13(16-8)17-15-6-9-4-10(20-2)12(14(18)19)11(5-9)21-3/h4-7,18-19H,1-3H3,(H,16,17)
InChIKeyYMVYOKXTWDJDDQ-UHFFFAOYSA-N
XLogP0.59
TPSA96.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[(3-fluoro-4,5-dimethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618979
N-[(Z)-(3,5-dimethoxy-4-propoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 110536776
4-methyl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 74170458
[2-methoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate
CID 168616854
N-[(4-fluoro-3,5-dimethylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618351
N-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618221
N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 40548174
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618406
N-[(2,6-dimethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168616905
N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168616851
N-[(4-methoxy-3-phenylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619151
N-[(3-ethynyl-5-fluoro-4-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619192

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid?
The IUPAC name of [2,6-dimethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid (CID 168619326) is [2,6-dimethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid.
What is the SMILES notation for [2,6-dimethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid?
The canonical SMILES for [2,6-dimethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid is COc1cc(C=NNc2nc(C)cs2)cc(OC)c1B(O)O.
What is the InChIKey of [2,6-dimethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid?
The InChIKey is YMVYOKXTWDJDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BN3O4S/c1-8-7-22-13(16-8)17-15-6-9-4-10(20-2)12(14(18)19)11(5-9)21-3/h4-7,18-19H,1-3H3,(H,16,17).
What are the key properties of [2,6-dimethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid?
[2,6-dimethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid has a molecular weight of 321.17 g/mol, XLogP of 0.59, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid is sourced from PubChem (CID 168619326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).