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

C13H14BrNOS — CID 170746441

IUPAC4-[(2-bromo-4-propan-2-ylphenoxy)methyl]-1,3-thiazole
SMILESCC(C)c1ccc(OCc2cscn2)c(Br)c1
InChIInChI=1S/C13H14BrNOS/c1-9(2)10-3-4-13(12(14)5-10)16-6-11-7-17-8-15-11/h3-5,7-9H,6H2,1-2H3
InChIKeyRWVDXNNOTIBOFC-UHFFFAOYSA-N
MW312.23 g/mol
LogP4.61
Rot. Bonds4

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

4-[(2-bromo-4-propan-2-ylphenoxy)methyl]-1,3-thiazole (PubChem CID 170746441) has the molecular formula C13H14BrNOS and a molecular weight of 312.23 g/mol. Its IUPAC name is 4-[(2-bromo-4-propan-2-ylphenoxy)methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[(2-bromo-4-propan-2-ylphenoxy)methyl]-1,3-thiazole
PubChem CID170746441
Molecular FormulaC13H14BrNOS
Molecular Weight312.23 g/mol
Exact Mass311.00
IUPAC Name4-[(2-bromo-4-propan-2-ylphenoxy)methyl]-1,3-thiazole
SMILESCC(C)c1ccc(OCc2cscn2)c(Br)c1
InChIInChI=1S/C13H14BrNOS/c1-9(2)10-3-4-13(12(14)5-10)16-6-11-7-17-8-15-11/h3-5,7-9H,6H2,1-2H3
InChIKeyRWVDXNNOTIBOFC-UHFFFAOYSA-N
XLogP4.61
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 ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-bromo-4-(1,3-thiazol-4-ylmethoxy)phenyl]butan-2-amine
CID 55146768
1-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]ethanol
CID 43503800
4-[(2-bromo-3-fluoro-4-methylphenoxy)methyl]-1,3-thiazole
CID 170746891
2-(2-bromo-4-propan-2-ylphenoxy)acetamide
CID 894118
2-bromo-4-(1-bromoethyl)-1-ethoxybenzene
CID 104661738
4-[(2-bromo-4-methoxyphenoxy)methyl]-2-propan-2-yl-1,3-thiazole
CID 104704731
1-[3-fluoro-4-(1,3-thiazol-4-ylmethoxy)phenyl]propan-2-amine
CID 107693106
2-[2-(2-bromo-4-propan-2-ylphenoxy)ethoxy]ethanol
CID 167865489
2-bromo-4-(chloromethyl)-1-[(4-propan-2-ylphenyl)methoxy]benzene
CID 63536071
(1S)-1-[2-(1,3-thiazol-4-ylmethoxy)phenyl]ethanol
CID 78931487
2-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-1-ethoxybenzene
CID 104661812
1-[5-chloro-2-(1,3-thiazol-4-ylmethoxy)phenyl]-N-ethylethanamine
CID 62074239

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-propan-2-ylphenoxy)methyl]-1,3-thiazole?
The IUPAC name of 4-[(2-bromo-4-propan-2-ylphenoxy)methyl]-1,3-thiazole (CID 170746441) is 4-[(2-bromo-4-propan-2-ylphenoxy)methyl]-1,3-thiazole.
What is the SMILES notation for 4-[(2-bromo-4-propan-2-ylphenoxy)methyl]-1,3-thiazole?
The canonical SMILES for 4-[(2-bromo-4-propan-2-ylphenoxy)methyl]-1,3-thiazole is CC(C)c1ccc(OCc2cscn2)c(Br)c1.
What is the InChIKey of 4-[(2-bromo-4-propan-2-ylphenoxy)methyl]-1,3-thiazole?
The InChIKey is RWVDXNNOTIBOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNOS/c1-9(2)10-3-4-13(12(14)5-10)16-6-11-7-17-8-15-11/h3-5,7-9H,6H2,1-2H3.
What are the key properties of 4-[(2-bromo-4-propan-2-ylphenoxy)methyl]-1,3-thiazole?
4-[(2-bromo-4-propan-2-ylphenoxy)methyl]-1,3-thiazole has a molecular weight of 312.23 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-propan-2-ylphenoxy)methyl]-1,3-thiazole is sourced from PubChem (CID 170746441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).