4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-2-methyl-1,3-thiazole

C15H17Br2NS — CID 79453787

IUPAC4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CC(CBr)(CBr)Cc2ccccc2)cs1
InChIInChI=1S/C15H17Br2NS/c1-12-18-14(9-19-12)8-15(10-16,11-17)7-13-5-3-2-4-6-13/h2-6,9H,7-8,10-11H2,1H3
InChIKeyMNARAZVYQXBSCP-UHFFFAOYSA-N
MW403.18 g/mol
LogP5.01
Rot. Bonds6

About 4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-2-methyl-1,3-thiazole

4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-2-methyl-1,3-thiazole (PubChem CID 79453787) has the molecular formula C15H17Br2NS and a molecular weight of 403.18 g/mol. Its IUPAC name is 4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-2-methyl-1,3-thiazole
PubChem CID79453787
Molecular FormulaC15H17Br2NS
Molecular Weight403.18 g/mol
Exact Mass400.94
IUPAC Name4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CC(CBr)(CBr)Cc2ccccc2)cs1
InChIInChI=1S/C15H17Br2NS/c1-12-18-14(9-19-12)8-15(10-16,11-17)7-13-5-3-2-4-6-13/h2-6,9H,7-8,10-11H2,1H3
InChIKeyMNARAZVYQXBSCP-UHFFFAOYSA-N
XLogP5.01
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.18
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-2-methyl-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-3-methylbenzene
CID 79453279
1-(2-methyl-1,3-thiazol-4-yl)-3-phenylpropan-2-ol
CID 62798798
5-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1,3-thiazole
CID 112645432
1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromobenzene
CID 79453447
N'-benzyl-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]ethane-1,2-diamine
CID 104869995
5-[3-benzyl-4-bromo-3-(bromomethyl)butyl]-4-methyl-1,3-thiazole
CID 79452852
2-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-5-ethylthiophene
CID 79453193
2-benzyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 28780978
3-(2-methyl-1,3-thiazol-4-yl)-1-phenylpropane-1,2-diol
CID 103459359
N-benzyl-N-ethyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide;ethane
CID 143940536
4-(chloromethyl)-2-methyl-1,3-thiazole;dihydrochloride
CID 133061330
3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421404

Frequently Asked Questions

What is the IUPAC name of 4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-2-methyl-1,3-thiazole (CID 79453787) is 4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-2-methyl-1,3-thiazole is Cc1nc(CC(CBr)(CBr)Cc2ccccc2)cs1.
What is the InChIKey of 4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-2-methyl-1,3-thiazole?
The InChIKey is MNARAZVYQXBSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2NS/c1-12-18-14(9-19-12)8-15(10-16,11-17)7-13-5-3-2-4-6-13/h2-6,9H,7-8,10-11H2,1H3.
What are the key properties of 4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-2-methyl-1,3-thiazole?
4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-2-methyl-1,3-thiazole has a molecular weight of 403.18 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 79453787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).