2-[3-(4-bromo-3,5-dimethylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole

C15H17BrClNOS — CID 107725433

IUPAC2-[3-(4-bromo-3,5-dimethylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole
SMILESCc1cc(OCCCc2nc(CCl)cs2)cc(C)c1Br
InChIInChI=1S/C15H17BrClNOS/c1-10-6-13(7-11(2)15(10)16)19-5-3-4-14-18-12(8-17)9-20-14/h6-7,9H,3-5,8H2,1-2H3
InChIKeyOBVJYSFUSMVDSF-UHFFFAOYSA-N
MW374.73 g/mol
LogP5.27
Rot. Bonds6

About 2-[3-(4-bromo-3,5-dimethylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole

2-[3-(4-bromo-3,5-dimethylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole (PubChem CID 107725433) has the molecular formula C15H17BrClNOS and a molecular weight of 374.73 g/mol. Its IUPAC name is 2-[3-(4-bromo-3,5-dimethylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[3-(4-bromo-3,5-dimethylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole
PubChem CID107725433
Molecular FormulaC15H17BrClNOS
Molecular Weight374.73 g/mol
Exact Mass372.99
IUPAC Name2-[3-(4-bromo-3,5-dimethylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole
SMILESCc1cc(OCCCc2nc(CCl)cs2)cc(C)c1Br
InChIInChI=1S/C15H17BrClNOS/c1-10-6-13(7-11(2)15(10)16)19-5-3-4-14-18-12(8-17)9-20-14/h6-7,9H,3-5,8H2,1-2H3
InChIKeyOBVJYSFUSMVDSF-UHFFFAOYSA-N
XLogP5.27
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.73
LogP ≤ 55.27
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-(3,4-dimethylphenoxy)propyl]-1,3-thiazole
CID 43320166
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-methylphenoxy)propyl]-1,3-thiazole
CID 43320168
2-[3-(3-bromo-4-fluorophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole
CID 83234147
4-(chloromethyl)-2-[3-(2,5-dimethylphenoxy)propyl]-1,3-thiazole
CID 43138105
2-[4-(5-bromo-2-methylphenoxy)butyl]-4-(chloromethyl)-1,3-thiazole
CID 107285243
4-(chloromethyl)-2-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-thiazole
CID 43320155
2-[3-(4-butan-2-ylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole
CID 107667094
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-(2-methylpropoxy)propyl]-1,3-thiazole
CID 43138174

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromo-3,5-dimethylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-[3-(4-bromo-3,5-dimethylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole (CID 107725433) is 2-[3-(4-bromo-3,5-dimethylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[3-(4-bromo-3,5-dimethylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-[3-(4-bromo-3,5-dimethylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole is Cc1cc(OCCCc2nc(CCl)cs2)cc(C)c1Br.
What is the InChIKey of 2-[3-(4-bromo-3,5-dimethylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole?
The InChIKey is OBVJYSFUSMVDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClNOS/c1-10-6-13(7-11(2)15(10)16)19-5-3-4-14-18-12(8-17)9-20-14/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of 2-[3-(4-bromo-3,5-dimethylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole?
2-[3-(4-bromo-3,5-dimethylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole has a molecular weight of 374.73 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromo-3,5-dimethylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 107725433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).