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

C15H18ClNOS — CID 43320166

IUPAC4-(chloromethyl)-2-[3-(3,4-dimethylphenoxy)propyl]-1,3-thiazole
SMILESCc1ccc(OCCCc2nc(CCl)cs2)cc1C
InChIInChI=1S/C15H18ClNOS/c1-11-5-6-14(8-12(11)2)18-7-3-4-15-17-13(9-16)10-19-15/h5-6,8,10H,3-4,7,9H2,1-2H3
InChIKeyHEOUFAWENNBGAU-UHFFFAOYSA-N
MW295.84 g/mol
LogP4.51
Rot. Bonds6

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

4-(chloromethyl)-2-[3-(3,4-dimethylphenoxy)propyl]-1,3-thiazole (PubChem CID 43320166) has the molecular formula C15H18ClNOS and a molecular weight of 295.84 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[3-(3,4-dimethylphenoxy)propyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[3-(3,4-dimethylphenoxy)propyl]-1,3-thiazole
PubChem CID43320166
Molecular FormulaC15H18ClNOS
Molecular Weight295.84 g/mol
Exact Mass295.08
IUPAC Name4-(chloromethyl)-2-[3-(3,4-dimethylphenoxy)propyl]-1,3-thiazole
SMILESCc1ccc(OCCCc2nc(CCl)cs2)cc1C
InChIInChI=1S/C15H18ClNOS/c1-11-5-6-14(8-12(11)2)18-7-3-4-15-17-13(9-16)10-19-15/h5-6,8,10H,3-4,7,9H2,1-2H3
InChIKeyHEOUFAWENNBGAU-UHFFFAOYSA-N
XLogP4.51
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.84
LogP ≤ 54.51
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

2-[3-(4-bromo-3,5-dimethylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole
CID 107725433
4-(chloromethyl)-2-[3-(3-methylphenoxy)propyl]-1,3-thiazole
CID 43320168
4-(chloromethyl)-2-[3-(2,5-dimethylphenoxy)propyl]-1,3-thiazole
CID 43138105
2-[3-(3-bromo-4-fluorophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole
CID 83234147
4-(chloromethyl)-2-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propyl]-1,3-thiazole
CID 63549707
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-[4-(trifluoromethyl)phenoxy]propyl]-1,3-thiazole
CID 43320155
2-[3-(4-butan-2-ylphenoxy)propyl]-4-(chloromethyl)-1,3-thiazole
CID 107667094
2-[4-(5-bromo-2-methylphenoxy)butyl]-4-(chloromethyl)-1,3-thiazole
CID 107285243
4-(chloromethyl)-2-[3-(2-fluoro-5-methylphenoxy)propyl]-1,3-thiazole
CID 64856397
4-(3-chloropropoxy)-1,2-dimethylbenzene
CID 16788005

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-[3-(3,4-dimethylphenoxy)propyl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[3-(3,4-dimethylphenoxy)propyl]-1,3-thiazole (CID 43320166) is 4-(chloromethyl)-2-[3-(3,4-dimethylphenoxy)propyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[3-(3,4-dimethylphenoxy)propyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[3-(3,4-dimethylphenoxy)propyl]-1,3-thiazole is Cc1ccc(OCCCc2nc(CCl)cs2)cc1C.
What is the InChIKey of 4-(chloromethyl)-2-[3-(3,4-dimethylphenoxy)propyl]-1,3-thiazole?
The InChIKey is HEOUFAWENNBGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNOS/c1-11-5-6-14(8-12(11)2)18-7-3-4-15-17-13(9-16)10-19-15/h5-6,8,10H,3-4,7,9H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2-[3-(3,4-dimethylphenoxy)propyl]-1,3-thiazole?
4-(chloromethyl)-2-[3-(3,4-dimethylphenoxy)propyl]-1,3-thiazole has a molecular weight of 295.84 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[3-(3,4-dimethylphenoxy)propyl]-1,3-thiazole is sourced from PubChem (CID 43320166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).