2-(bromomethyl)-4-(3-chloro-4-ethoxyphenyl)-1,3-thiazole

C12H11BrClNOS — CID 116970308

IUPAC2-(bromomethyl)-4-(3-chloro-4-ethoxyphenyl)-1,3-thiazole
SMILESCCOc1ccc(-c2csc(CBr)n2)cc1Cl
InChIInChI=1S/C12H11BrClNOS/c1-2-16-11-4-3-8(5-9(11)14)10-7-17-12(6-13)15-10/h3-5,7H,2,6H2,1H3
InChIKeyXAYIGGVFROBYRZ-UHFFFAOYSA-N
MW332.65 g/mol
LogP4.76
Rot. Bonds4

About 2-(bromomethyl)-4-(3-chloro-4-ethoxyphenyl)-1,3-thiazole

2-(bromomethyl)-4-(3-chloro-4-ethoxyphenyl)-1,3-thiazole (PubChem CID 116970308) has the molecular formula C12H11BrClNOS and a molecular weight of 332.65 g/mol. Its IUPAC name is 2-(bromomethyl)-4-(3-chloro-4-ethoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(bromomethyl)-4-(3-chloro-4-ethoxyphenyl)-1,3-thiazole
PubChem CID116970308
Molecular FormulaC12H11BrClNOS
Molecular Weight332.65 g/mol
Exact Mass330.94
IUPAC Name2-(bromomethyl)-4-(3-chloro-4-ethoxyphenyl)-1,3-thiazole
SMILESCCOc1ccc(-c2csc(CBr)n2)cc1Cl
InChIInChI=1S/C12H11BrClNOS/c1-2-16-11-4-3-8(5-9(11)14)10-7-17-12(6-13)15-10/h3-5,7H,2,6H2,1H3
InChIKeyXAYIGGVFROBYRZ-UHFFFAOYSA-N
XLogP4.76
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.65
LogP ≤ 54.76
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

[4-[4-(3-chloro-4-ethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methanamine
CID 20983705
4-chloro-6-(3-chloro-4-ethoxyphenyl)pyrimidine
CID 24902174
1-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-N-methylmethanamine
CID 3299476
2-(3-chloro-4-ethoxyphenyl)-1,3-thiazole-4-carbonitrile
CID 116889928
2-[4-(4-ethoxy-3-methylphenyl)-1,3-thiazol-2-yl]acetonitrile
CID 82300635
2-[4-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-2-yl]ethanamine
CID 3468254
3-chloro-5-(3-chloro-4-ethoxyphenyl)-1,2,4-triazine
CID 96667491
2-chloro-4-(3-chloro-4-ethoxyphenyl)pyridine
CID 164891716
2-(bromomethyl)-4-(4-ethylsulfanylphenyl)-1,3-thiazole
CID 116970338
N-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine;hydrochloride
CID 120558401
4-(3H-benzimidazol-5-yl)-2-(bromomethyl)-1,3-thiazole
CID 116970345
6-(3-chloro-4-ethoxyphenyl)pyrimidine-4-carboxylic acid
CID 95482943

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-(3-chloro-4-ethoxyphenyl)-1,3-thiazole?
The IUPAC name of 2-(bromomethyl)-4-(3-chloro-4-ethoxyphenyl)-1,3-thiazole (CID 116970308) is 2-(bromomethyl)-4-(3-chloro-4-ethoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 2-(bromomethyl)-4-(3-chloro-4-ethoxyphenyl)-1,3-thiazole?
The canonical SMILES for 2-(bromomethyl)-4-(3-chloro-4-ethoxyphenyl)-1,3-thiazole is CCOc1ccc(-c2csc(CBr)n2)cc1Cl.
What is the InChIKey of 2-(bromomethyl)-4-(3-chloro-4-ethoxyphenyl)-1,3-thiazole?
The InChIKey is XAYIGGVFROBYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNOS/c1-2-16-11-4-3-8(5-9(11)14)10-7-17-12(6-13)15-10/h3-5,7H,2,6H2,1H3.
What are the key properties of 2-(bromomethyl)-4-(3-chloro-4-ethoxyphenyl)-1,3-thiazole?
2-(bromomethyl)-4-(3-chloro-4-ethoxyphenyl)-1,3-thiazole has a molecular weight of 332.65 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-(3-chloro-4-ethoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 116970308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).