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

C12H12BrNOS — CID 82516061

IUPAC4-(bromomethyl)-2-(3-ethoxyphenyl)-1,3-thiazole
SMILESCCOc1cccc(-c2nc(CBr)cs2)c1
InChIInChI=1S/C12H12BrNOS/c1-2-15-11-5-3-4-9(6-11)12-14-10(7-13)8-16-12/h3-6,8H,2,7H2,1H3
InChIKeyUVMWJVLIHODMRF-UHFFFAOYSA-N
MW298.21 g/mol
LogP4.10
Rot. Bonds4

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

4-(bromomethyl)-2-(3-ethoxyphenyl)-1,3-thiazole (PubChem CID 82516061) has the molecular formula C12H12BrNOS and a molecular weight of 298.21 g/mol. Its IUPAC name is 4-(bromomethyl)-2-(3-ethoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(bromomethyl)-2-(3-ethoxyphenyl)-1,3-thiazole
PubChem CID82516061
Molecular FormulaC12H12BrNOS
Molecular Weight298.21 g/mol
Exact Mass296.98
IUPAC Name4-(bromomethyl)-2-(3-ethoxyphenyl)-1,3-thiazole
SMILESCCOc1cccc(-c2nc(CBr)cs2)c1
InChIInChI=1S/C12H12BrNOS/c1-2-15-11-5-3-4-9(6-11)12-14-10(7-13)8-16-12/h3-6,8H,2,7H2,1H3
InChIKeyUVMWJVLIHODMRF-UHFFFAOYSA-N
XLogP4.10
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 54.10
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

3-[2-(3-ethoxyphenyl)-1,3-thiazol-4-yl]propan-1-ol
CID 94275533
N-[[2-(3-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine
CID 61281646
[2-(3-propoxyphenyl)-1,3-thiazol-4-yl]methanamine
CID 55078974
4-(bromomethyl)-2-(3-chlorophenyl)-1,3-thiazole
CID 119093841
2-[2-(3-ethoxyphenyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 94707671
2-(3-methoxyphenyl)-4-(2-methylpropyl)-1,3-thiazole
CID 146521628
4-(2-chloroethyl)-2-(3-methoxyphenyl)-1,3-thiazole
CID 82088342
2-[2-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20987846
2-(3-ethoxyphenyl)-N-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 46066487
2-[2-[3-[2-(diethylazaniumyl)ethoxy]phenyl]-1,3-thiazol-4-yl]acetate
CID 42302082
5-chloro-3-(3-ethoxyphenyl)-1,2,4-oxadiazole
CID 60984808
1-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]propan-2-ol
CID 115089431

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-(3-ethoxyphenyl)-1,3-thiazole?
The IUPAC name of 4-(bromomethyl)-2-(3-ethoxyphenyl)-1,3-thiazole (CID 82516061) is 4-(bromomethyl)-2-(3-ethoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 4-(bromomethyl)-2-(3-ethoxyphenyl)-1,3-thiazole?
The canonical SMILES for 4-(bromomethyl)-2-(3-ethoxyphenyl)-1,3-thiazole is CCOc1cccc(-c2nc(CBr)cs2)c1.
What is the InChIKey of 4-(bromomethyl)-2-(3-ethoxyphenyl)-1,3-thiazole?
The InChIKey is UVMWJVLIHODMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNOS/c1-2-15-11-5-3-4-9(6-11)12-14-10(7-13)8-16-12/h3-6,8H,2,7H2,1H3.
What are the key properties of 4-(bromomethyl)-2-(3-ethoxyphenyl)-1,3-thiazole?
4-(bromomethyl)-2-(3-ethoxyphenyl)-1,3-thiazole has a molecular weight of 298.21 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-(3-ethoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 82516061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).