2-(bromomethyl)-4-(5-ethyl-2-methoxyphenyl)-1,3-thiazole

C13H14BrNOS — CID 116970303

IUPAC2-(bromomethyl)-4-(5-ethyl-2-methoxyphenyl)-1,3-thiazole
SMILESCCc1ccc(OC)c(-c2csc(CBr)n2)c1
InChIInChI=1S/C13H14BrNOS/c1-3-9-4-5-12(16-2)10(6-9)11-8-17-13(7-14)15-11/h4-6,8H,3,7H2,1-2H3
InChIKeyGPVBKUFBTSAYLQ-UHFFFAOYSA-N
MW312.23 g/mol
LogP4.28
Rot. Bonds4

About 2-(bromomethyl)-4-(5-ethyl-2-methoxyphenyl)-1,3-thiazole

2-(bromomethyl)-4-(5-ethyl-2-methoxyphenyl)-1,3-thiazole (PubChem CID 116970303) has the molecular formula C13H14BrNOS and a molecular weight of 312.23 g/mol. Its IUPAC name is 2-(bromomethyl)-4-(5-ethyl-2-methoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(bromomethyl)-4-(5-ethyl-2-methoxyphenyl)-1,3-thiazole
PubChem CID116970303
Molecular FormulaC13H14BrNOS
Molecular Weight312.23 g/mol
Exact Mass311.00
IUPAC Name2-(bromomethyl)-4-(5-ethyl-2-methoxyphenyl)-1,3-thiazole
SMILESCCc1ccc(OC)c(-c2csc(CBr)n2)c1
InChIInChI=1S/C13H14BrNOS/c1-3-9-4-5-12(16-2)10(6-9)11-8-17-13(7-14)15-11/h4-6,8H,3,7H2,1-2H3
InChIKeyGPVBKUFBTSAYLQ-UHFFFAOYSA-N
XLogP4.28
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 54.28
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

2-[4-(5-ethyl-2-methoxyphenyl)-1,3-thiazol-2-yl]acetaldehyde
CID 116968837
2-(bromomethyl)-4-(2-methoxy-4,5-dimethylphenyl)-1,3-thiazole
CID 116970291
1-[4-(2-methoxy-5-propylphenyl)-1,3-thiazol-2-yl]-N-methylmethanamine
CID 4009901
2-[4-(2-ethoxy-5-ethylphenyl)-1,3-thiazol-2-yl]ethanamine
CID 4223787
[4-(5-bromo-2-methoxyphenyl)-1,3-thiazol-2-yl]methanol
CID 82124686
[2-(5-ethyl-2-methoxyphenyl)-1,3-thiazol-4-yl]methanethiol
CID 116889475
2-(bromomethyl)-4-(5-chloro-2-methoxy-3-methylphenyl)-1,3-thiazole
CID 116970319
2-bromo-4-(5-ethyl-2-methoxyphenyl)pyrimidine
CID 116904266
4-(5-ethyl-2-methoxyphenyl)-1,3-thiazole-2,5-diamine
CID 82480643
2-(chloromethyl)-4-(2,5-dimethoxyphenyl)-1,3-thiazole
CID 62922717
2-(bromomethyl)-4-(4-methoxy-2,3,5-trimethylphenyl)-1,3-thiazole
CID 116970317
3-[4-(5-bromo-2-methoxyphenyl)-1,3-thiazol-2-yl]propanenitrile
CID 116866801

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-(5-ethyl-2-methoxyphenyl)-1,3-thiazole?
The IUPAC name of 2-(bromomethyl)-4-(5-ethyl-2-methoxyphenyl)-1,3-thiazole (CID 116970303) is 2-(bromomethyl)-4-(5-ethyl-2-methoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 2-(bromomethyl)-4-(5-ethyl-2-methoxyphenyl)-1,3-thiazole?
The canonical SMILES for 2-(bromomethyl)-4-(5-ethyl-2-methoxyphenyl)-1,3-thiazole is CCc1ccc(OC)c(-c2csc(CBr)n2)c1.
What is the InChIKey of 2-(bromomethyl)-4-(5-ethyl-2-methoxyphenyl)-1,3-thiazole?
The InChIKey is GPVBKUFBTSAYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNOS/c1-3-9-4-5-12(16-2)10(6-9)11-8-17-13(7-14)15-11/h4-6,8H,3,7H2,1-2H3.
What are the key properties of 2-(bromomethyl)-4-(5-ethyl-2-methoxyphenyl)-1,3-thiazole?
2-(bromomethyl)-4-(5-ethyl-2-methoxyphenyl)-1,3-thiazole has a molecular weight of 312.23 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-(5-ethyl-2-methoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 116970303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).