[4-methoxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]boronic acid

C14H18BNO4S — CID 65327496

IUPAC[4-methoxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(COCCc2scnc2C)c1
InChIInChI=1S/C14H18BNO4S/c1-10-14(21-9-16-10)5-6-20-8-11-7-12(19-2)3-4-13(11)15(17)18/h3-4,7,9,17-18H,5-6,8H2,1-2H3
InChIKeyKITRPSAYMRCSFW-UHFFFAOYSA-N
MW307.18 g/mol
LogP0.90
Rot. Bonds7

About [4-methoxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]boronic acid

[4-methoxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]boronic acid (PubChem CID 65327496) has the molecular formula C14H18BNO4S and a molecular weight of 307.18 g/mol. Its IUPAC name is [4-methoxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-methoxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]boronic acid
PubChem CID65327496
Molecular FormulaC14H18BNO4S
Molecular Weight307.18 g/mol
Exact Mass307.10
IUPAC Name[4-methoxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(COCCc2scnc2C)c1
InChIInChI=1S/C14H18BNO4S/c1-10-14(21-9-16-10)5-6-20-8-11-7-12(19-2)3-4-13(11)15(17)18/h3-4,7,9,17-18H,5-6,8H2,1-2H3
InChIKeyKITRPSAYMRCSFW-UHFFFAOYSA-N
XLogP0.90
TPSA71.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-methoxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-methoxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]ethanamine
CID 62070630
3-bromo-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]aniline
CID 60790887
[3-fluoro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]methanamine
CID 43530969
4-ethoxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]aniline
CID 43260074
[4-methoxy-2-[(3-methoxyphenoxy)methyl]phenyl]boronic acid
CID 65327836
4-methyl-5-[2-[6-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]hexoxy]ethyl]-1,3-thiazole
CID 11474127
[2-[(4-chlorophenyl)methoxymethyl]-4-methoxyphenyl]boronic acid
CID 65327890
[2-[(3,5-dichlorophenoxy)methyl]-4-methoxyphenyl]boronic acid
CID 65328079
3-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]prop-2-enoic acid
CID 76908882
N-[[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]furan-3-yl]methyl]propan-1-amine
CID 62446087
3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]pyridine-2-carboximidamide
CID 62893551
5-[2-[(6-chloropyridazin-3-yl)methoxy]ethyl]-4-methyl-1,3-thiazole
CID 104514129

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]boronic acid?
The IUPAC name of [4-methoxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]boronic acid (CID 65327496) is [4-methoxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]boronic acid.
What is the SMILES notation for [4-methoxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]boronic acid?
The canonical SMILES for [4-methoxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]boronic acid is COc1ccc(B(O)O)c(COCCc2scnc2C)c1.
What is the InChIKey of [4-methoxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]boronic acid?
The InChIKey is KITRPSAYMRCSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BNO4S/c1-10-14(21-9-16-10)5-6-20-8-11-7-12(19-2)3-4-13(11)15(17)18/h3-4,7,9,17-18H,5-6,8H2,1-2H3.
What are the key properties of [4-methoxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]boronic acid?
[4-methoxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]boronic acid has a molecular weight of 307.18 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]phenyl]boronic acid is sourced from PubChem (CID 65327496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).