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

C12H12BrNO2S — CID 112641129

IUPAC5-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-1,3-thiazole
SMILESCOc1ccc(OCc2cncs2)c(CBr)c1
InChIInChI=1S/C12H12BrNO2S/c1-15-10-2-3-12(9(4-10)5-13)16-7-11-6-14-8-17-11/h2-4,6,8H,5,7H2,1H3
InChIKeyPBFLSIPCMBFBSK-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.63
Rot. Bonds5

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

5-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-1,3-thiazole (PubChem CID 112641129) has the molecular formula C12H12BrNO2S and a molecular weight of 314.20 g/mol. Its IUPAC name is 5-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-1,3-thiazole
PubChem CID112641129
Molecular FormulaC12H12BrNO2S
Molecular Weight314.20 g/mol
Exact Mass312.98
IUPAC Name5-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-1,3-thiazole
SMILESCOc1ccc(OCc2cncs2)c(CBr)c1
InChIInChI=1S/C12H12BrNO2S/c1-15-10-2-3-12(9(4-10)5-13)16-7-11-6-14-8-17-11/h2-4,6,8H,5,7H2,1H3
InChIKeyPBFLSIPCMBFBSK-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-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]methanamine
CID 112640291
N-[[5-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 115978924
[4-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]methanol
CID 112641042
5-methoxy-2-(1,3-thiazol-5-ylmethoxy)benzaldehyde
CID 112640692
2-[4-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]ethanamine
CID 112643613
1-[4-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]-N-methylmethanamine
CID 112640362
1-[4-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]-N-methylethanamine
CID 112640461
1-[4-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]ethanone
CID 112640642
N-[[4-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 115978954
5-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-1,3-thiazole
CID 112641131
N-[[4-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 115978909

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-1,3-thiazole?
The IUPAC name of 5-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-1,3-thiazole (CID 112641129) is 5-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-1,3-thiazole.
What is the SMILES notation for 5-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-1,3-thiazole?
The canonical SMILES for 5-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-1,3-thiazole is COc1ccc(OCc2cncs2)c(CBr)c1.
What is the InChIKey of 5-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-1,3-thiazole?
The InChIKey is PBFLSIPCMBFBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2S/c1-15-10-2-3-12(9(4-10)5-13)16-7-11-6-14-8-17-11/h2-4,6,8H,5,7H2,1H3.
What are the key properties of 5-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-1,3-thiazole?
5-[[2-(bromomethyl)-4-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)-4-methoxyphenoxy]methyl]-1,3-thiazole is sourced from PubChem (CID 112641129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).