2-[3-(3-bromo-4-fluorophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole

C13H12BrClFNOS — CID 83234147

IUPAC2-[3-(3-bromo-4-fluorophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole
SMILESFc1ccc(OCCCc2nc(CCl)cs2)cc1Br
InChIInChI=1S/C13H12BrClFNOS/c14-11-6-10(3-4-12(11)16)18-5-1-2-13-17-9(7-15)8-19-13/h3-4,6,8H,1-2,5,7H2
InChIKeyWOWYCFMJQNDUAM-UHFFFAOYSA-N
MW364.67 g/mol
LogP4.80
Rot. Bonds6

About 2-[3-(3-bromo-4-fluorophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole

2-[3-(3-bromo-4-fluorophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole (PubChem CID 83234147) has the molecular formula C13H12BrClFNOS and a molecular weight of 364.67 g/mol. Its IUPAC name is 2-[3-(3-bromo-4-fluorophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[3-(3-bromo-4-fluorophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole
PubChem CID83234147
Molecular FormulaC13H12BrClFNOS
Molecular Weight364.67 g/mol
Exact Mass362.95
IUPAC Name2-[3-(3-bromo-4-fluorophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole
SMILESFc1ccc(OCCCc2nc(CCl)cs2)cc1Br
InChIInChI=1S/C13H12BrClFNOS/c14-11-6-10(3-4-12(11)16)18-5-1-2-13-17-9(7-15)8-19-13/h3-4,6,8H,1-2,5,7H2
InChIKeyWOWYCFMJQNDUAM-UHFFFAOYSA-N
XLogP4.80
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.67
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-2-[3-(3,5-difluorophenoxy)propyl]-1,3-thiazole
CID 62785809
2-[3-(3-bromophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole
CID 43320173
4-(chloromethyl)-2-[3-(3,4-dimethylphenoxy)propyl]-1,3-thiazole
CID 43320166
2-[3-(4-bromo-3,5-dimethylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole
CID 107725433
4-(chloromethyl)-2-[3-(2,5-difluorophenoxy)propyl]-1,3-thiazole
CID 63269485
2-[(4-bromo-3-fluorophenoxy)methyl]-4-(chloromethyl)-1,3-thiazole
CID 65201654
4-(chloromethyl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-thiazole
CID 43320155
4-(chloromethyl)-2-[3-(2-fluoro-5-methylphenoxy)propyl]-1,3-thiazole
CID 64856397
4-(chloromethyl)-2-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propyl]-1,3-thiazole
CID 63549707
4-(chloromethyl)-2-[3-(3-methylphenoxy)propyl]-1,3-thiazole
CID 43320168
4-(chloromethyl)-2-[3-(2,4-dichlorophenoxy)propyl]-1,3-thiazole
CID 43320175
4-(chloromethyl)-2-[3-(2,3-difluorophenoxy)propyl]-1,3-thiazole
CID 63038533

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromo-4-fluorophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-[3-(3-bromo-4-fluorophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole (CID 83234147) is 2-[3-(3-bromo-4-fluorophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[3-(3-bromo-4-fluorophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-[3-(3-bromo-4-fluorophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole is Fc1ccc(OCCCc2nc(CCl)cs2)cc1Br.
What is the InChIKey of 2-[3-(3-bromo-4-fluorophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole?
The InChIKey is WOWYCFMJQNDUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClFNOS/c14-11-6-10(3-4-12(11)16)18-5-1-2-13-17-9(7-15)8-19-13/h3-4,6,8H,1-2,5,7H2.
What are the key properties of 2-[3-(3-bromo-4-fluorophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole?
2-[3-(3-bromo-4-fluorophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole has a molecular weight of 364.67 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromo-4-fluorophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 83234147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).