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

C15H16Br2FNS — CID 79455908

IUPAC5-[4-bromo-3-(bromomethyl)-3-(3-fluorophenyl)butyl]-4-methyl-1,3-thiazole
SMILESCc1ncsc1CCC(CBr)(CBr)c1cccc(F)c1
InChIInChI=1S/C15H16Br2FNS/c1-11-14(20-10-19-11)5-6-15(8-16,9-17)12-3-2-4-13(18)7-12/h2-4,7,10H,5-6,8-9H2,1H3
InChIKeyGVXFTRWVWQORNA-UHFFFAOYSA-N
MW421.17 g/mol
LogP5.25
Rot. Bonds6

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

5-[4-bromo-3-(bromomethyl)-3-(3-fluorophenyl)butyl]-4-methyl-1,3-thiazole (PubChem CID 79455908) has the molecular formula C15H16Br2FNS and a molecular weight of 421.17 g/mol. Its IUPAC name is 5-[4-bromo-3-(bromomethyl)-3-(3-fluorophenyl)butyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[4-bromo-3-(bromomethyl)-3-(3-fluorophenyl)butyl]-4-methyl-1,3-thiazole
PubChem CID79455908
Molecular FormulaC15H16Br2FNS
Molecular Weight421.17 g/mol
Exact Mass418.94
IUPAC Name5-[4-bromo-3-(bromomethyl)-3-(3-fluorophenyl)butyl]-4-methyl-1,3-thiazole
SMILESCc1ncsc1CCC(CBr)(CBr)c1cccc(F)c1
InChIInChI=1S/C15H16Br2FNS/c1-11-14(20-10-19-11)5-6-15(8-16,9-17)12-3-2-4-13(18)7-12/h2-4,7,10H,5-6,8-9H2,1H3
InChIKeyGVXFTRWVWQORNA-UHFFFAOYSA-N
XLogP5.25
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.17
LogP ≤ 55.25
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-[4-bromo-3-(bromomethyl)-3-(3-fluorophenyl)butyl]-4-methyl-1,3-thiazole?
The IUPAC name of 5-[4-bromo-3-(bromomethyl)-3-(3-fluorophenyl)butyl]-4-methyl-1,3-thiazole (CID 79455908) is 5-[4-bromo-3-(bromomethyl)-3-(3-fluorophenyl)butyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 5-[4-bromo-3-(bromomethyl)-3-(3-fluorophenyl)butyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 5-[4-bromo-3-(bromomethyl)-3-(3-fluorophenyl)butyl]-4-methyl-1,3-thiazole is Cc1ncsc1CCC(CBr)(CBr)c1cccc(F)c1.
What is the InChIKey of 5-[4-bromo-3-(bromomethyl)-3-(3-fluorophenyl)butyl]-4-methyl-1,3-thiazole?
The InChIKey is GVXFTRWVWQORNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br2FNS/c1-11-14(20-10-19-11)5-6-15(8-16,9-17)12-3-2-4-13(18)7-12/h2-4,7,10H,5-6,8-9H2,1H3.
What are the key properties of 5-[4-bromo-3-(bromomethyl)-3-(3-fluorophenyl)butyl]-4-methyl-1,3-thiazole?
5-[4-bromo-3-(bromomethyl)-3-(3-fluorophenyl)butyl]-4-methyl-1,3-thiazole has a molecular weight of 421.17 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-bromo-3-(bromomethyl)-3-(3-fluorophenyl)butyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 79455908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).