2-[4-(5-bromo-2-methylphenoxy)butyl]-4-(chloromethyl)-1,3-thiazole

C15H17BrClNOS — CID 107285243

IUPAC2-[4-(5-bromo-2-methylphenoxy)butyl]-4-(chloromethyl)-1,3-thiazole
SMILESCc1ccc(Br)cc1OCCCCc1nc(CCl)cs1
InChIInChI=1S/C15H17BrClNOS/c1-11-5-6-12(16)8-14(11)19-7-3-2-4-15-18-13(9-17)10-20-15/h5-6,8,10H,2-4,7,9H2,1H3
InChIKeyVMCOXAZHVAQKJD-UHFFFAOYSA-N
MW374.73 g/mol
LogP5.35
Rot. Bonds7

About 2-[4-(5-bromo-2-methylphenoxy)butyl]-4-(chloromethyl)-1,3-thiazole

2-[4-(5-bromo-2-methylphenoxy)butyl]-4-(chloromethyl)-1,3-thiazole (PubChem CID 107285243) has the molecular formula C15H17BrClNOS and a molecular weight of 374.73 g/mol. Its IUPAC name is 2-[4-(5-bromo-2-methylphenoxy)butyl]-4-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(5-bromo-2-methylphenoxy)butyl]-4-(chloromethyl)-1,3-thiazole
PubChem CID107285243
Molecular FormulaC15H17BrClNOS
Molecular Weight374.73 g/mol
Exact Mass372.99
IUPAC Name2-[4-(5-bromo-2-methylphenoxy)butyl]-4-(chloromethyl)-1,3-thiazole
SMILESCc1ccc(Br)cc1OCCCCc1nc(CCl)cs1
InChIInChI=1S/C15H17BrClNOS/c1-11-5-6-12(16)8-14(11)19-7-3-2-4-15-18-13(9-17)10-20-15/h5-6,8,10H,2-4,7,9H2,1H3
InChIKeyVMCOXAZHVAQKJD-UHFFFAOYSA-N
XLogP5.35
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.73
LogP ≤ 55.35
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-(2,5-dimethylphenoxy)propyl]-1,3-thiazole
CID 43138105
4-(chloromethyl)-2-[4-(2-chloro-5-methylphenoxy)butyl]-1,3-thiazole
CID 63548837
2-[3-(4-bromo-3,5-dimethylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole
CID 107725433
4-(chloromethyl)-2-[3-(3,4-dimethylphenoxy)propyl]-1,3-thiazole
CID 43320166
2-[3-(3-bromophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole
CID 43320173
2-[4-[(3-bromophenyl)methoxy]butyl]-4-(chloromethyl)-1,3-thiazole
CID 82823971
4-(chloromethyl)-2-[3-(2-fluoro-5-methylphenoxy)propyl]-1,3-thiazole
CID 64856397
4-bromo-2-(2-chloroethoxy)-1-methylbenzene
CID 107283647
4-(chloromethyl)-2-[3-(2,4-dichlorophenoxy)propyl]-1,3-thiazole
CID 43320175
4-(chloromethyl)-2-[(5-fluoro-2-methylphenoxy)methyl]-1,3-thiazole
CID 102982901
2-[3-(3-bromo-4-fluorophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole
CID 83234147
4-(chloromethyl)-2-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-1,3-thiazole
CID 43169736

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-2-methylphenoxy)butyl]-4-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-[4-(5-bromo-2-methylphenoxy)butyl]-4-(chloromethyl)-1,3-thiazole (CID 107285243) is 2-[4-(5-bromo-2-methylphenoxy)butyl]-4-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[4-(5-bromo-2-methylphenoxy)butyl]-4-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-[4-(5-bromo-2-methylphenoxy)butyl]-4-(chloromethyl)-1,3-thiazole is Cc1ccc(Br)cc1OCCCCc1nc(CCl)cs1.
What is the InChIKey of 2-[4-(5-bromo-2-methylphenoxy)butyl]-4-(chloromethyl)-1,3-thiazole?
The InChIKey is VMCOXAZHVAQKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClNOS/c1-11-5-6-12(16)8-14(11)19-7-3-2-4-15-18-13(9-17)10-20-15/h5-6,8,10H,2-4,7,9H2,1H3.
What are the key properties of 2-[4-(5-bromo-2-methylphenoxy)butyl]-4-(chloromethyl)-1,3-thiazole?
2-[4-(5-bromo-2-methylphenoxy)butyl]-4-(chloromethyl)-1,3-thiazole has a molecular weight of 374.73 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromo-2-methylphenoxy)butyl]-4-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 107285243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).