5-[2-(bromomethyl)-2-phenylbutyl]-2-methyl-1,3-thiazole

C15H18BrNS — CID 66047850

IUPAC5-[2-(bromomethyl)-2-phenylbutyl]-2-methyl-1,3-thiazole
SMILESCCC(CBr)(Cc1cnc(C)s1)c1ccccc1
InChIInChI=1S/C15H18BrNS/c1-3-15(11-16,13-7-5-4-6-8-13)9-14-10-17-12(2)18-14/h4-8,10H,3,9,11H2,1-2H3
InChIKeyZBXVJZAUBJLVOA-UHFFFAOYSA-N
MW324.29 g/mol
LogP4.74
Rot. Bonds5

About 5-[2-(bromomethyl)-2-phenylbutyl]-2-methyl-1,3-thiazole

5-[2-(bromomethyl)-2-phenylbutyl]-2-methyl-1,3-thiazole (PubChem CID 66047850) has the molecular formula C15H18BrNS and a molecular weight of 324.29 g/mol. Its IUPAC name is 5-[2-(bromomethyl)-2-phenylbutyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[2-(bromomethyl)-2-phenylbutyl]-2-methyl-1,3-thiazole
PubChem CID66047850
Molecular FormulaC15H18BrNS
Molecular Weight324.29 g/mol
Exact Mass323.03
IUPAC Name5-[2-(bromomethyl)-2-phenylbutyl]-2-methyl-1,3-thiazole
SMILESCCC(CBr)(Cc1cnc(C)s1)c1ccccc1
InChIInChI=1S/C15H18BrNS/c1-3-15(11-16,13-7-5-4-6-8-13)9-14-10-17-12(2)18-14/h4-8,10H,3,9,11H2,1-2H3
InChIKeyZBXVJZAUBJLVOA-UHFFFAOYSA-N
XLogP4.74
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(bromomethyl)-2-phenylbutyl]-2-methyl-1,3-thiazole?
The IUPAC name of 5-[2-(bromomethyl)-2-phenylbutyl]-2-methyl-1,3-thiazole (CID 66047850) is 5-[2-(bromomethyl)-2-phenylbutyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 5-[2-(bromomethyl)-2-phenylbutyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 5-[2-(bromomethyl)-2-phenylbutyl]-2-methyl-1,3-thiazole is CCC(CBr)(Cc1cnc(C)s1)c1ccccc1.
What is the InChIKey of 5-[2-(bromomethyl)-2-phenylbutyl]-2-methyl-1,3-thiazole?
The InChIKey is ZBXVJZAUBJLVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNS/c1-3-15(11-16,13-7-5-4-6-8-13)9-14-10-17-12(2)18-14/h4-8,10H,3,9,11H2,1-2H3.
What are the key properties of 5-[2-(bromomethyl)-2-phenylbutyl]-2-methyl-1,3-thiazole?
5-[2-(bromomethyl)-2-phenylbutyl]-2-methyl-1,3-thiazole has a molecular weight of 324.29 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)-2-phenylbutyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 66047850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).