5-[1-bromo-2-(4-methoxyphenyl)ethyl]-2,4-dimethyl-1,3-thiazole

C14H16BrNOS — CID 114034096

IUPAC5-[1-bromo-2-(4-methoxyphenyl)ethyl]-2,4-dimethyl-1,3-thiazole
SMILESCOc1ccc(CC(Br)c2sc(C)nc2C)cc1
InChIInChI=1S/C14H16BrNOS/c1-9-14(18-10(2)16-9)13(15)8-11-4-6-12(17-3)7-5-11/h4-7,13H,8H2,1-3H3
InChIKeyKZWVLLDHJMOCTJ-UHFFFAOYSA-N
MW326.26 g/mol
LogP4.45
Rot. Bonds4

About 5-[1-bromo-2-(4-methoxyphenyl)ethyl]-2,4-dimethyl-1,3-thiazole

5-[1-bromo-2-(4-methoxyphenyl)ethyl]-2,4-dimethyl-1,3-thiazole (PubChem CID 114034096) has the molecular formula C14H16BrNOS and a molecular weight of 326.26 g/mol. Its IUPAC name is 5-[1-bromo-2-(4-methoxyphenyl)ethyl]-2,4-dimethyl-1,3-thiazole.

Molecular Properties

Compound Name5-[1-bromo-2-(4-methoxyphenyl)ethyl]-2,4-dimethyl-1,3-thiazole
PubChem CID114034096
Molecular FormulaC14H16BrNOS
Molecular Weight326.26 g/mol
Exact Mass325.01
IUPAC Name5-[1-bromo-2-(4-methoxyphenyl)ethyl]-2,4-dimethyl-1,3-thiazole
SMILESCOc1ccc(CC(Br)c2sc(C)nc2C)cc1
InChIInChI=1S/C14H16BrNOS/c1-9-14(18-10(2)16-9)13(15)8-11-4-6-12(17-3)7-5-11/h4-7,13H,8H2,1-3H3
InChIKeyKZWVLLDHJMOCTJ-UHFFFAOYSA-N
XLogP4.45
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 54.45
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

1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-methylbenzene
CID 63437164
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-(4-methoxyphenyl)-N-methylpropanamide
CID 56782362
1-methoxy-4-[(2R)-2-methoxypropyl]benzene
CID 138984863
3-[1-bromo-2-(4-methoxyphenyl)ethyl]-2,5-dichlorothiophene
CID 55199934
N-[(2,5-dimethoxyphenyl)methyl]-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine
CID 61059007
1-(4-methoxyphenyl)propane-2-thiol
CID 63272833
4-[1-bromo-2-(4-methoxyphenyl)ethyl]-2-iodothiophene
CID 79691202
4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-2-methoxybenzonitrile
CID 106787199
4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-2-methoxyphenol
CID 61061276
1-(4,5-dimethylthiophen-2-yl)-2-(4-methoxyphenyl)ethanol
CID 65238266
1-(3-bromothiophen-2-yl)-2-(4-methoxyphenyl)ethanol
CID 63799484
4-bromo-1-[1-bromo-2-(4-methoxyphenyl)ethyl]-2-methoxybenzene
CID 115370103

Frequently Asked Questions

What is the IUPAC name of 5-[1-bromo-2-(4-methoxyphenyl)ethyl]-2,4-dimethyl-1,3-thiazole?
The IUPAC name of 5-[1-bromo-2-(4-methoxyphenyl)ethyl]-2,4-dimethyl-1,3-thiazole (CID 114034096) is 5-[1-bromo-2-(4-methoxyphenyl)ethyl]-2,4-dimethyl-1,3-thiazole.
What is the SMILES notation for 5-[1-bromo-2-(4-methoxyphenyl)ethyl]-2,4-dimethyl-1,3-thiazole?
The canonical SMILES for 5-[1-bromo-2-(4-methoxyphenyl)ethyl]-2,4-dimethyl-1,3-thiazole is COc1ccc(CC(Br)c2sc(C)nc2C)cc1.
What is the InChIKey of 5-[1-bromo-2-(4-methoxyphenyl)ethyl]-2,4-dimethyl-1,3-thiazole?
The InChIKey is KZWVLLDHJMOCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNOS/c1-9-14(18-10(2)16-9)13(15)8-11-4-6-12(17-3)7-5-11/h4-7,13H,8H2,1-3H3.
What are the key properties of 5-[1-bromo-2-(4-methoxyphenyl)ethyl]-2,4-dimethyl-1,3-thiazole?
5-[1-bromo-2-(4-methoxyphenyl)ethyl]-2,4-dimethyl-1,3-thiazole has a molecular weight of 326.26 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-bromo-2-(4-methoxyphenyl)ethyl]-2,4-dimethyl-1,3-thiazole is sourced from PubChem (CID 114034096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).