[3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-ethoxyphenyl]boronic acid

C12H15BN4O3S — CID 168626759

IUPAC[3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-ethoxyphenyl]boronic acid
SMILESCCOc1cc(C=NNc2nc(N)cs2)cc(B(O)O)c1
InChIInChI=1S/C12H15BN4O3S/c1-2-20-10-4-8(3-9(5-10)13(18)19)6-15-17-12-16-11(14)7-21-12/h3-7,18-19H,2,14H2,1H3,(H,16,17)
InChIKeyFGCFBEBCTCGSJP-UHFFFAOYSA-N
MW306.16 g/mol
LogP0.25
Rot. Bonds6

About [3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-ethoxyphenyl]boronic acid

[3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-ethoxyphenyl]boronic acid (PubChem CID 168626759) has the molecular formula C12H15BN4O3S and a molecular weight of 306.16 g/mol. Its IUPAC name is [3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-ethoxyphenyl]boronic acid.

Molecular Properties

Compound Name[3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-ethoxyphenyl]boronic acid
PubChem CID168626759
Molecular FormulaC12H15BN4O3S
Molecular Weight306.16 g/mol
Exact Mass306.10
IUPAC Name[3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-ethoxyphenyl]boronic acid
SMILESCCOc1cc(C=NNc2nc(N)cs2)cc(B(O)O)c1
InChIInChI=1S/C12H15BN4O3S/c1-2-20-10-4-8(3-9(5-10)13(18)19)6-15-17-12-16-11(14)7-21-12/h3-7,18-19H,2,14H2,1H3,(H,16,17)
InChIKeyFGCFBEBCTCGSJP-UHFFFAOYSA-N
XLogP0.25
TPSA112.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 50.25
H-Bond Donors ≤ 54
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

5-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 168625822
2-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627564
4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxy-6-prop-2-enylphenol
CID 168626655
2-N-[[3-(methoxymethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625808
2-N-[[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627055
[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 2-methylpropanoate
CID 168625600
2-N-[(4-decoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625760
2-N-[(4-fluoro-3,5-dimethylphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627080
2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromo-6-ethoxyphenol
CID 168626937
2-N-[(3-butan-2-yloxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627054
2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-bromo-6-ethoxyphenoxy]acetonitrile
CID 168627518
2-N-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627558

Frequently Asked Questions

What is the IUPAC name of [3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-ethoxyphenyl]boronic acid?
The IUPAC name of [3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-ethoxyphenyl]boronic acid (CID 168626759) is [3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-ethoxyphenyl]boronic acid.
What is the SMILES notation for [3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-ethoxyphenyl]boronic acid?
The canonical SMILES for [3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-ethoxyphenyl]boronic acid is CCOc1cc(C=NNc2nc(N)cs2)cc(B(O)O)c1.
What is the InChIKey of [3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-ethoxyphenyl]boronic acid?
The InChIKey is FGCFBEBCTCGSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BN4O3S/c1-2-20-10-4-8(3-9(5-10)13(18)19)6-15-17-12-16-11(14)7-21-12/h3-7,18-19H,2,14H2,1H3,(H,16,17).
What are the key properties of [3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-ethoxyphenyl]boronic acid?
[3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-ethoxyphenyl]boronic acid has a molecular weight of 306.16 g/mol, XLogP of 0.25, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-ethoxyphenyl]boronic acid is sourced from PubChem (CID 168626759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).