5-[3-benzyl-4-bromo-3-(bromomethyl)butyl]-4-methyl-1,3-thiazole

C16H19Br2NS — CID 79452852

IUPAC5-[3-benzyl-4-bromo-3-(bromomethyl)butyl]-4-methyl-1,3-thiazole
SMILESCc1ncsc1CCC(CBr)(CBr)Cc1ccccc1
InChIInChI=1S/C16H19Br2NS/c1-13-15(20-12-19-13)7-8-16(10-17,11-18)9-14-5-3-2-4-6-14/h2-6,12H,7-11H2,1H3
InChIKeyHXBNMVQWPSNFAJ-UHFFFAOYSA-N
MW417.21 g/mol
LogP5.40
Rot. Bonds7

About 5-[3-benzyl-4-bromo-3-(bromomethyl)butyl]-4-methyl-1,3-thiazole

5-[3-benzyl-4-bromo-3-(bromomethyl)butyl]-4-methyl-1,3-thiazole (PubChem CID 79452852) has the molecular formula C16H19Br2NS and a molecular weight of 417.21 g/mol. Its IUPAC name is 5-[3-benzyl-4-bromo-3-(bromomethyl)butyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[3-benzyl-4-bromo-3-(bromomethyl)butyl]-4-methyl-1,3-thiazole
PubChem CID79452852
Molecular FormulaC16H19Br2NS
Molecular Weight417.21 g/mol
Exact Mass414.96
IUPAC Name5-[3-benzyl-4-bromo-3-(bromomethyl)butyl]-4-methyl-1,3-thiazole
SMILESCc1ncsc1CCC(CBr)(CBr)Cc1ccccc1
InChIInChI=1S/C16H19Br2NS/c1-13-15(20-12-19-13)7-8-16(10-17,11-18)9-14-5-3-2-4-6-14/h2-6,12H,7-11H2,1H3
InChIKeyHXBNMVQWPSNFAJ-UHFFFAOYSA-N
XLogP5.40
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.21
LogP ≤ 55.40
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-[3-benzyl-4-bromo-3-(bromomethyl)butyl]-4-methyl-1,3-thiazole?
The IUPAC name of 5-[3-benzyl-4-bromo-3-(bromomethyl)butyl]-4-methyl-1,3-thiazole (CID 79452852) is 5-[3-benzyl-4-bromo-3-(bromomethyl)butyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 5-[3-benzyl-4-bromo-3-(bromomethyl)butyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 5-[3-benzyl-4-bromo-3-(bromomethyl)butyl]-4-methyl-1,3-thiazole is Cc1ncsc1CCC(CBr)(CBr)Cc1ccccc1.
What is the InChIKey of 5-[3-benzyl-4-bromo-3-(bromomethyl)butyl]-4-methyl-1,3-thiazole?
The InChIKey is HXBNMVQWPSNFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Br2NS/c1-13-15(20-12-19-13)7-8-16(10-17,11-18)9-14-5-3-2-4-6-14/h2-6,12H,7-11H2,1H3.
What are the key properties of 5-[3-benzyl-4-bromo-3-(bromomethyl)butyl]-4-methyl-1,3-thiazole?
5-[3-benzyl-4-bromo-3-(bromomethyl)butyl]-4-methyl-1,3-thiazole has a molecular weight of 417.21 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-benzyl-4-bromo-3-(bromomethyl)butyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 79452852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).