5-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-1,3-thiazole

C12H12BrNO2S — CID 112641131

IUPAC5-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-1,3-thiazole
SMILESCOc1cccc(CBr)c1OCc1cncs1
InChIInChI=1S/C12H12BrNO2S/c1-15-11-4-2-3-9(5-13)12(11)16-7-10-6-14-8-17-10/h2-4,6,8H,5,7H2,1H3
InChIKeyFJSAKLYXQDOZRT-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.63
Rot. Bonds5

About 5-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-1,3-thiazole

5-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-1,3-thiazole (PubChem CID 112641131) has the molecular formula C12H12BrNO2S and a molecular weight of 314.20 g/mol. Its IUPAC name is 5-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-1,3-thiazole
PubChem CID112641131
Molecular FormulaC12H12BrNO2S
Molecular Weight314.20 g/mol
Exact Mass312.98
IUPAC Name5-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-1,3-thiazole
SMILESCOc1cccc(CBr)c1OCc1cncs1
InChIInChI=1S/C12H12BrNO2S/c1-15-11-4-2-3-9(5-13)12(11)16-7-10-6-14-8-17-10/h2-4,6,8H,5,7H2,1H3
InChIKeyFJSAKLYXQDOZRT-UHFFFAOYSA-N
XLogP3.63
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]-1,3-thiazole
CID 112641147
5-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-1,3-thiazole
CID 112641129
5-bromo-2-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]pyridine
CID 113454492
5-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-thiazole
CID 112641170
2-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-6-methylpyridine
CID 79260511
1-(bromomethyl)-2-[(2,3-difluorophenyl)methoxy]-3-methoxybenzene
CID 43659017
1-[5-chloro-3-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]propan-2-amine
CID 104666966
1-(bromomethyl)-3-methoxy-2-(3-methoxypropoxy)benzene
CID 60926789
5-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazole
CID 112644779
5-[[2-(bromomethyl)-4,6-dichlorophenoxy]methyl]-1,3-thiazole
CID 112641139
2-[3-bromo-5-methoxy-4-(1,3-thiazol-5-ylmethoxy)phenyl]ethanamine
CID 112643588
2-[2-(bromomethyl)-6-methoxyphenoxy]acetonitrile
CID 43471913

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-1,3-thiazole?
The IUPAC name of 5-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-1,3-thiazole (CID 112641131) is 5-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-1,3-thiazole.
What is the SMILES notation for 5-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-1,3-thiazole?
The canonical SMILES for 5-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-1,3-thiazole is COc1cccc(CBr)c1OCc1cncs1.
What is the InChIKey of 5-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-1,3-thiazole?
The InChIKey is FJSAKLYXQDOZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2S/c1-15-11-4-2-3-9(5-13)12(11)16-7-10-6-14-8-17-10/h2-4,6,8H,5,7H2,1H3.
What are the key properties of 5-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-1,3-thiazole?
5-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-1,3-thiazole has a molecular weight of 314.20 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-1,3-thiazole is sourced from PubChem (CID 112641131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).