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

C13H13BrClNOS — CID 43320173

IUPAC2-[3-(3-bromophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole
SMILESClCc1csc(CCCOc2cccc(Br)c2)n1
InChIInChI=1S/C13H13BrClNOS/c14-10-3-1-4-12(7-10)17-6-2-5-13-16-11(8-15)9-18-13/h1,3-4,7,9H,2,5-6,8H2
InChIKeyZZTXSXVTSRDRQA-UHFFFAOYSA-N
MW346.68 g/mol
LogP4.66
Rot. Bonds6

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

2-[3-(3-bromophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole (PubChem CID 43320173) has the molecular formula C13H13BrClNOS and a molecular weight of 346.68 g/mol. Its IUPAC name is 2-[3-(3-bromophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[3-(3-bromophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole
PubChem CID43320173
Molecular FormulaC13H13BrClNOS
Molecular Weight346.68 g/mol
Exact Mass344.96
IUPAC Name2-[3-(3-bromophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole
SMILESClCc1csc(CCCOc2cccc(Br)c2)n1
InChIInChI=1S/C13H13BrClNOS/c14-10-3-1-4-12(7-10)17-6-2-5-13-16-11(8-15)9-18-13/h1,3-4,7,9H,2,5-6,8H2
InChIKeyZZTXSXVTSRDRQA-UHFFFAOYSA-N
XLogP4.66
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.68
LogP ≤ 54.66
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-methylphenoxy)propyl]-1,3-thiazole
CID 43320168
2-[3-(3-bromo-4-fluorophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole
CID 83234147
2-[3-(4-bromo-3,5-dimethylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole
CID 107725433
2-[4-[(3-bromophenyl)methoxy]butyl]-4-(chloromethyl)-1,3-thiazole
CID 82823971
4-(chloromethyl)-2-[3-(3,4-dimethylphenoxy)propyl]-1,3-thiazole
CID 43320166
4-(chloromethyl)-2-[3-(3,5-difluorophenoxy)propyl]-1,3-thiazole
CID 62785809
4-(chloromethyl)-2-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propyl]-1,3-thiazole
CID 63549707
2-[4-(5-bromo-2-methylphenoxy)butyl]-4-(chloromethyl)-1,3-thiazole
CID 107285243
4-(chloromethyl)-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole
CID 43138117
4-(chloromethyl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-thiazole
CID 43320155
4-(chloromethyl)-2-[3-(2,3-difluorophenoxy)propyl]-1,3-thiazole
CID 63038533
4-(chloromethyl)-2-[3-(2,4-dichlorophenoxy)propyl]-1,3-thiazole
CID 43320175

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-[3-(3-bromophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole (CID 43320173) is 2-[3-(3-bromophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[3-(3-bromophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-[3-(3-bromophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole is ClCc1csc(CCCOc2cccc(Br)c2)n1.
What is the InChIKey of 2-[3-(3-bromophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole?
The InChIKey is ZZTXSXVTSRDRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNOS/c14-10-3-1-4-12(7-10)17-6-2-5-13-16-11(8-15)9-18-13/h1,3-4,7,9H,2,5-6,8H2.
What are the key properties of 2-[3-(3-bromophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole?
2-[3-(3-bromophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole has a molecular weight of 346.68 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 43320173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).