4-[(4-bromo-2-methylphenoxy)methyl]-2-propan-2-yl-1,3-thiazole

C14H16BrNOS — CID 63530798

IUPAC4-[(4-bromo-2-methylphenoxy)methyl]-2-propan-2-yl-1,3-thiazole
SMILESCc1cc(Br)ccc1OCc1csc(C(C)C)n1
InChIInChI=1S/C14H16BrNOS/c1-9(2)14-16-12(8-18-14)7-17-13-5-4-11(15)6-10(13)3/h4-6,8-9H,7H2,1-3H3
InChIKeyWDTGSHSNYGWCJJ-UHFFFAOYSA-N
MW326.26 g/mol
LogP4.92
Rot. Bonds4

About 4-[(4-bromo-2-methylphenoxy)methyl]-2-propan-2-yl-1,3-thiazole

4-[(4-bromo-2-methylphenoxy)methyl]-2-propan-2-yl-1,3-thiazole (PubChem CID 63530798) has the molecular formula C14H16BrNOS and a molecular weight of 326.26 g/mol. Its IUPAC name is 4-[(4-bromo-2-methylphenoxy)methyl]-2-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[(4-bromo-2-methylphenoxy)methyl]-2-propan-2-yl-1,3-thiazole
PubChem CID63530798
Molecular FormulaC14H16BrNOS
Molecular Weight326.26 g/mol
Exact Mass325.01
IUPAC Name4-[(4-bromo-2-methylphenoxy)methyl]-2-propan-2-yl-1,3-thiazole
SMILESCc1cc(Br)ccc1OCc1csc(C(C)C)n1
InChIInChI=1S/C14H16BrNOS/c1-9(2)14-16-12(8-18-14)7-17-13-5-4-11(15)6-10(13)3/h4-6,8-9H,7H2,1-3H3
InChIKeyWDTGSHSNYGWCJJ-UHFFFAOYSA-N
XLogP4.92
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 ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-[4-bromo-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]ethanamine
CID 102946677
N-[[4-[(4-bromo-2-methylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine
CID 63216732
4-[(2-bromo-4-methoxyphenoxy)methyl]-2-propan-2-yl-1,3-thiazole
CID 104704731
N-methyl-1-[5-methyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]ethanamine
CID 61487231
2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]phenol
CID 54956266
1-[5-bromo-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]ethanamine
CID 62370180
(1R)-1-[5-chloro-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]ethanamine
CID 63366748
5-methoxy-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]benzoic acid
CID 61037478
4-[(2-bromo-5-nitrophenoxy)methyl]-2-propan-2-yl-1,3-thiazole
CID 102975294
[2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine
CID 54956681
[5-bromo-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine
CID 60877933
3,5-dimethyl-4-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]benzaldehyde
CID 61036939

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-methylphenoxy)methyl]-2-propan-2-yl-1,3-thiazole?
The IUPAC name of 4-[(4-bromo-2-methylphenoxy)methyl]-2-propan-2-yl-1,3-thiazole (CID 63530798) is 4-[(4-bromo-2-methylphenoxy)methyl]-2-propan-2-yl-1,3-thiazole.
What is the SMILES notation for 4-[(4-bromo-2-methylphenoxy)methyl]-2-propan-2-yl-1,3-thiazole?
The canonical SMILES for 4-[(4-bromo-2-methylphenoxy)methyl]-2-propan-2-yl-1,3-thiazole is Cc1cc(Br)ccc1OCc1csc(C(C)C)n1.
What is the InChIKey of 4-[(4-bromo-2-methylphenoxy)methyl]-2-propan-2-yl-1,3-thiazole?
The InChIKey is WDTGSHSNYGWCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNOS/c1-9(2)14-16-12(8-18-14)7-17-13-5-4-11(15)6-10(13)3/h4-6,8-9H,7H2,1-3H3.
What are the key properties of 4-[(4-bromo-2-methylphenoxy)methyl]-2-propan-2-yl-1,3-thiazole?
4-[(4-bromo-2-methylphenoxy)methyl]-2-propan-2-yl-1,3-thiazole has a molecular weight of 326.26 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-methylphenoxy)methyl]-2-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 63530798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).