5-[[2-(bromomethyl)-4,6-dichlorophenoxy]methyl]-1,3-thiazole

C11H8BrCl2NOS — CID 112641139

IUPAC5-[[2-(bromomethyl)-4,6-dichlorophenoxy]methyl]-1,3-thiazole
SMILESClc1cc(Cl)c(OCc2cncs2)c(CBr)c1
InChIInChI=1S/C11H8BrCl2NOS/c12-3-7-1-8(13)2-10(14)11(7)16-5-9-4-15-6-17-9/h1-2,4,6H,3,5H2
InChIKeyXRYVIUVJJLNACF-UHFFFAOYSA-N
MW353.07 g/mol
LogP4.92
Rot. Bonds4

About 5-[[2-(bromomethyl)-4,6-dichlorophenoxy]methyl]-1,3-thiazole

5-[[2-(bromomethyl)-4,6-dichlorophenoxy]methyl]-1,3-thiazole (PubChem CID 112641139) has the molecular formula C11H8BrCl2NOS and a molecular weight of 353.07 g/mol. Its IUPAC name is 5-[[2-(bromomethyl)-4,6-dichlorophenoxy]methyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[[2-(bromomethyl)-4,6-dichlorophenoxy]methyl]-1,3-thiazole
PubChem CID112641139
Molecular FormulaC11H8BrCl2NOS
Molecular Weight353.07 g/mol
Exact Mass350.89
IUPAC Name5-[[2-(bromomethyl)-4,6-dichlorophenoxy]methyl]-1,3-thiazole
SMILESClc1cc(Cl)c(OCc2cncs2)c(CBr)c1
InChIInChI=1S/C11H8BrCl2NOS/c12-3-7-1-8(13)2-10(14)11(7)16-5-9-4-15-6-17-9/h1-2,4,6H,3,5H2
InChIKeyXRYVIUVJJLNACF-UHFFFAOYSA-N
XLogP4.92
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.07
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3,5-dichloro-2-(1,3-thiazol-5-ylmethoxy)phenyl]methyl]propan-2-amine
CID 115978897
3,5-dichloro-4-(1,3-thiazol-5-ylmethoxy)aniline
CID 112640173
1-[5-chloro-3-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]propan-2-amine
CID 104666966
2-[3,5-dibromo-4-(1,3-thiazol-5-ylmethoxy)phenyl]ethanamine
CID 107739564
1-[3,5-dibromo-4-(1,3-thiazol-5-ylmethoxy)phenyl]propan-2-amine
CID 107739833
5-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-1,3-thiazole
CID 112641131
1-(bromomethyl)-3,5-dichloro-2-[(2,3-dichlorophenyl)methoxy]benzene
CID 107306917
1-(bromomethyl)-3,5-dichloro-2-[(4-ethylphenyl)methoxy]benzene
CID 63535878
2-[2-(bromomethyl)-4,6-dichlorophenoxy]acetonitrile
CID 22241513
1-(bromomethyl)-3,5-dichloro-2-(cyclobutylmethoxy)benzene
CID 65458771
5-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]-1,3-thiazole
CID 112641147
5-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-1,3-thiazole
CID 112641129

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(bromomethyl)-4,6-dichlorophenoxy]methyl]-1,3-thiazole?
The IUPAC name of 5-[[2-(bromomethyl)-4,6-dichlorophenoxy]methyl]-1,3-thiazole (CID 112641139) is 5-[[2-(bromomethyl)-4,6-dichlorophenoxy]methyl]-1,3-thiazole.
What is the SMILES notation for 5-[[2-(bromomethyl)-4,6-dichlorophenoxy]methyl]-1,3-thiazole?
The canonical SMILES for 5-[[2-(bromomethyl)-4,6-dichlorophenoxy]methyl]-1,3-thiazole is Clc1cc(Cl)c(OCc2cncs2)c(CBr)c1.
What is the InChIKey of 5-[[2-(bromomethyl)-4,6-dichlorophenoxy]methyl]-1,3-thiazole?
The InChIKey is XRYVIUVJJLNACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrCl2NOS/c12-3-7-1-8(13)2-10(14)11(7)16-5-9-4-15-6-17-9/h1-2,4,6H,3,5H2.
What are the key properties of 5-[[2-(bromomethyl)-4,6-dichlorophenoxy]methyl]-1,3-thiazole?
5-[[2-(bromomethyl)-4,6-dichlorophenoxy]methyl]-1,3-thiazole has a molecular weight of 353.07 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(bromomethyl)-4,6-dichlorophenoxy]methyl]-1,3-thiazole is sourced from PubChem (CID 112641139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).