2-(bromomethyl)-4-(4-methoxy-2,3,6-trimethylphenyl)-1,3-thiazole

C14H16BrNOS — CID 116970374

IUPAC2-(bromomethyl)-4-(4-methoxy-2,3,6-trimethylphenyl)-1,3-thiazole
SMILESCOc1cc(C)c(-c2csc(CBr)n2)c(C)c1C
InChIInChI=1S/C14H16BrNOS/c1-8-5-12(17-4)9(2)10(3)14(8)11-7-18-13(6-15)16-11/h5,7H,6H2,1-4H3
InChIKeySPPHHQHZIJXAFJ-UHFFFAOYSA-N
MW326.26 g/mol
LogP4.64
Rot. Bonds3

About 2-(bromomethyl)-4-(4-methoxy-2,3,6-trimethylphenyl)-1,3-thiazole

2-(bromomethyl)-4-(4-methoxy-2,3,6-trimethylphenyl)-1,3-thiazole (PubChem CID 116970374) has the molecular formula C14H16BrNOS and a molecular weight of 326.26 g/mol. Its IUPAC name is 2-(bromomethyl)-4-(4-methoxy-2,3,6-trimethylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(bromomethyl)-4-(4-methoxy-2,3,6-trimethylphenyl)-1,3-thiazole
PubChem CID116970374
Molecular FormulaC14H16BrNOS
Molecular Weight326.26 g/mol
Exact Mass325.01
IUPAC Name2-(bromomethyl)-4-(4-methoxy-2,3,6-trimethylphenyl)-1,3-thiazole
SMILESCOc1cc(C)c(-c2csc(CBr)n2)c(C)c1C
InChIInChI=1S/C14H16BrNOS/c1-8-5-12(17-4)9(2)10(3)14(8)11-7-18-13(6-15)16-11/h5,7H,6H2,1-4H3
InChIKeySPPHHQHZIJXAFJ-UHFFFAOYSA-N
XLogP4.64
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 54.64
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

2-(bromomethyl)-4-(2-methoxy-4,5-dimethylphenyl)-1,3-thiazole
CID 116970291
2-(bromomethyl)-4-(4-methoxy-2,3,5-trimethylphenyl)-1,3-thiazole
CID 116970317
2-(bromomethyl)-4-(5-chloro-2-methoxy-3-methylphenyl)-1,3-thiazole
CID 116970319
[4-(2-methoxy-3,4,6-trimethylphenyl)-1,3-thiazol-2-yl]methanol
CID 116867475
[4-(2,4-dimethoxy-6-methylphenyl)-1,3-thiazol-2-yl]methanol
CID 116867467
2-(bromomethyl)-4-(5-ethyl-2-methoxyphenyl)-1,3-thiazole
CID 116970303
4-(4,5-dimethoxy-2-methylphenyl)-2-ethyl-1,3-thiazole
CID 116970071
2-bromo-4-(2-methoxy-4,6-dimethylphenyl)-1,3-thiazole
CID 116968062
5-(4-methoxy-2,3,6-trimethylphenyl)-3-methyl-1,2-oxazole
CID 116869004
2-ethyl-4-(4-methoxy-2,3-dimethylphenyl)-1,3-thiazole
CID 116970066
2-(4-methoxy-2,3,6-trimethylphenyl)-4,5-dimethyl-1,3-thiazole
CID 116887692
[3-(4-methoxy-2,3,6-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 115112733

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-(4-methoxy-2,3,6-trimethylphenyl)-1,3-thiazole?
The IUPAC name of 2-(bromomethyl)-4-(4-methoxy-2,3,6-trimethylphenyl)-1,3-thiazole (CID 116970374) is 2-(bromomethyl)-4-(4-methoxy-2,3,6-trimethylphenyl)-1,3-thiazole.
What is the SMILES notation for 2-(bromomethyl)-4-(4-methoxy-2,3,6-trimethylphenyl)-1,3-thiazole?
The canonical SMILES for 2-(bromomethyl)-4-(4-methoxy-2,3,6-trimethylphenyl)-1,3-thiazole is COc1cc(C)c(-c2csc(CBr)n2)c(C)c1C.
What is the InChIKey of 2-(bromomethyl)-4-(4-methoxy-2,3,6-trimethylphenyl)-1,3-thiazole?
The InChIKey is SPPHHQHZIJXAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNOS/c1-8-5-12(17-4)9(2)10(3)14(8)11-7-18-13(6-15)16-11/h5,7H,6H2,1-4H3.
What are the key properties of 2-(bromomethyl)-4-(4-methoxy-2,3,6-trimethylphenyl)-1,3-thiazole?
2-(bromomethyl)-4-(4-methoxy-2,3,6-trimethylphenyl)-1,3-thiazole has a molecular weight of 326.26 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-(4-methoxy-2,3,6-trimethylphenyl)-1,3-thiazole is sourced from PubChem (CID 116970374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).