5-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1,3-thiazole

C14H15Br2NS — CID 112645432

IUPAC5-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1,3-thiazole
SMILESBrCC(CBr)(Cc1ccccc1)Cc1cncs1
InChIInChI=1S/C14H15Br2NS/c15-9-14(10-16,7-13-8-17-11-18-13)6-12-4-2-1-3-5-12/h1-5,8,11H,6-7,9-10H2
InChIKeyHHELWPLEURFLFS-UHFFFAOYSA-N
MW389.16 g/mol
LogP4.70
Rot. Bonds6

About 5-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1,3-thiazole

5-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1,3-thiazole (PubChem CID 112645432) has the molecular formula C14H15Br2NS and a molecular weight of 389.16 g/mol. Its IUPAC name is 5-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1,3-thiazole
PubChem CID112645432
Molecular FormulaC14H15Br2NS
Molecular Weight389.16 g/mol
Exact Mass386.93
IUPAC Name5-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1,3-thiazole
SMILESBrCC(CBr)(Cc1ccccc1)Cc1cncs1
InChIInChI=1S/C14H15Br2NS/c15-9-14(10-16,7-13-8-17-11-18-13)6-12-4-2-1-3-5-12/h1-5,8,11H,6-7,9-10H2
InChIKeyHHELWPLEURFLFS-UHFFFAOYSA-N
XLogP4.70
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.16
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-1,3-thiazole
CID 112645411
2-methyl-1-phenyl-3-(1,3-thiazol-5-yl)propan-2-ol
CID 112641801
2-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-5-ethylthiophene
CID 79453193
1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromobenzene
CID 79453447
1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-methylbenzene
CID 79452764
4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-2-methyl-1,3-thiazole
CID 79453787
4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-methylpyrazole
CID 79453870
2-phenyl-1-(1,3-thiazol-5-yl)butan-2-ol
CID 112641782
5-[3-benzyl-4-bromo-3-(bromomethyl)butyl]-4-methyl-1,3-thiazole
CID 79452852
1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-3-methylbenzene
CID 79453279
2-methyl-4-phenyl-N-(1,3-thiazol-5-ylmethyl)butan-2-amine
CID 115732424
5-(3-bromo-2-cyclopropyl-2-methylpropyl)-1,3-thiazole
CID 112645374

Frequently Asked Questions

What is the IUPAC name of 5-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1,3-thiazole?
The IUPAC name of 5-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1,3-thiazole (CID 112645432) is 5-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1,3-thiazole.
What is the SMILES notation for 5-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1,3-thiazole?
The canonical SMILES for 5-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1,3-thiazole is BrCC(CBr)(Cc1ccccc1)Cc1cncs1.
What is the InChIKey of 5-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1,3-thiazole?
The InChIKey is HHELWPLEURFLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2NS/c15-9-14(10-16,7-13-8-17-11-18-13)6-12-4-2-1-3-5-12/h1-5,8,11H,6-7,9-10H2.
What are the key properties of 5-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1,3-thiazole?
5-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1,3-thiazole has a molecular weight of 389.16 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1,3-thiazole is sourced from PubChem (CID 112645432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).