5-[4-bromo-3-(2-fluorophenyl)butyl]-4-methyl-1,3-thiazole

C14H15BrFNS — CID 79455230

IUPAC5-[4-bromo-3-(2-fluorophenyl)butyl]-4-methyl-1,3-thiazole
SMILESCc1ncsc1CCC(CBr)c1ccccc1F
InChIInChI=1S/C14H15BrFNS/c1-10-14(18-9-17-10)7-6-11(8-15)12-4-2-3-5-13(12)16/h2-5,9,11H,6-8H2,1H3
InChIKeyOSZCGFAIEHRRDG-UHFFFAOYSA-N
MW328.25 g/mol
LogP4.70
Rot. Bonds5

About 5-[4-bromo-3-(2-fluorophenyl)butyl]-4-methyl-1,3-thiazole

5-[4-bromo-3-(2-fluorophenyl)butyl]-4-methyl-1,3-thiazole (PubChem CID 79455230) has the molecular formula C14H15BrFNS and a molecular weight of 328.25 g/mol. Its IUPAC name is 5-[4-bromo-3-(2-fluorophenyl)butyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[4-bromo-3-(2-fluorophenyl)butyl]-4-methyl-1,3-thiazole
PubChem CID79455230
Molecular FormulaC14H15BrFNS
Molecular Weight328.25 g/mol
Exact Mass327.01
IUPAC Name5-[4-bromo-3-(2-fluorophenyl)butyl]-4-methyl-1,3-thiazole
SMILESCc1ncsc1CCC(CBr)c1ccccc1F
InChIInChI=1S/C14H15BrFNS/c1-10-14(18-9-17-10)7-6-11(8-15)12-4-2-3-5-13(12)16/h2-5,9,11H,6-8H2,1H3
InChIKeyOSZCGFAIEHRRDG-UHFFFAOYSA-N
XLogP4.70
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
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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Frequently Asked Questions

What is the IUPAC name of 5-[4-bromo-3-(2-fluorophenyl)butyl]-4-methyl-1,3-thiazole?
The IUPAC name of 5-[4-bromo-3-(2-fluorophenyl)butyl]-4-methyl-1,3-thiazole (CID 79455230) is 5-[4-bromo-3-(2-fluorophenyl)butyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 5-[4-bromo-3-(2-fluorophenyl)butyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 5-[4-bromo-3-(2-fluorophenyl)butyl]-4-methyl-1,3-thiazole is Cc1ncsc1CCC(CBr)c1ccccc1F.
What is the InChIKey of 5-[4-bromo-3-(2-fluorophenyl)butyl]-4-methyl-1,3-thiazole?
The InChIKey is OSZCGFAIEHRRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNS/c1-10-14(18-9-17-10)7-6-11(8-15)12-4-2-3-5-13(12)16/h2-5,9,11H,6-8H2,1H3.
What are the key properties of 5-[4-bromo-3-(2-fluorophenyl)butyl]-4-methyl-1,3-thiazole?
5-[4-bromo-3-(2-fluorophenyl)butyl]-4-methyl-1,3-thiazole has a molecular weight of 328.25 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-bromo-3-(2-fluorophenyl)butyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 79455230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).