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

C14H16ClNOS — CID 43320168

IUPAC4-(chloromethyl)-2-[3-(3-methylphenoxy)propyl]-1,3-thiazole
SMILESCc1cccc(OCCCc2nc(CCl)cs2)c1
InChIInChI=1S/C14H16ClNOS/c1-11-4-2-5-13(8-11)17-7-3-6-14-16-12(9-15)10-18-14/h2,4-5,8,10H,3,6-7,9H2,1H3
InChIKeyUJYAQZZGUSZTCQ-UHFFFAOYSA-N
MW281.81 g/mol
LogP4.20
Rot. Bonds6

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

4-(chloromethyl)-2-[3-(3-methylphenoxy)propyl]-1,3-thiazole (PubChem CID 43320168) has the molecular formula C14H16ClNOS and a molecular weight of 281.81 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[3-(3-methylphenoxy)propyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[3-(3-methylphenoxy)propyl]-1,3-thiazole
PubChem CID43320168
Molecular FormulaC14H16ClNOS
Molecular Weight281.81 g/mol
Exact Mass281.06
IUPAC Name4-(chloromethyl)-2-[3-(3-methylphenoxy)propyl]-1,3-thiazole
SMILESCc1cccc(OCCCc2nc(CCl)cs2)c1
InChIInChI=1S/C14H16ClNOS/c1-11-4-2-5-13(8-11)17-7-3-6-14-16-12(9-15)10-18-14/h2,4-5,8,10H,3,6-7,9H2,1H3
InChIKeyUJYAQZZGUSZTCQ-UHFFFAOYSA-N
XLogP4.20
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 54.20
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-(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-dimethylphenoxy)propyl]-1,3-thiazole
CID 43138105
2-[3-(3-methylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
CID 82054904
4-(chloromethyl)-2-[3-(2-fluoro-5-methylphenoxy)propyl]-1,3-thiazole
CID 64856397
4-(chloromethyl)-2-[3-(3,5-difluorophenoxy)propyl]-1,3-thiazole
CID 62785809
N-[[2-[2-(3-methylphenoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-1-amine
CID 82516537
4-(chloromethyl)-2-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propyl]-1,3-thiazole
CID 63549707
N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-ethyl-3-methylaniline
CID 61104340
4-(chloromethyl)-2-[4-(2-chloro-5-methylphenoxy)butyl]-1,3-thiazole
CID 63548837
2-[3-(3-bromo-4-fluorophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole
CID 83234147

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-[3-(3-methylphenoxy)propyl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[3-(3-methylphenoxy)propyl]-1,3-thiazole (CID 43320168) is 4-(chloromethyl)-2-[3-(3-methylphenoxy)propyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[3-(3-methylphenoxy)propyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[3-(3-methylphenoxy)propyl]-1,3-thiazole is Cc1cccc(OCCCc2nc(CCl)cs2)c1.
What is the InChIKey of 4-(chloromethyl)-2-[3-(3-methylphenoxy)propyl]-1,3-thiazole?
The InChIKey is UJYAQZZGUSZTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNOS/c1-11-4-2-5-13(8-11)17-7-3-6-14-16-12(9-15)10-18-14/h2,4-5,8,10H,3,6-7,9H2,1H3.
What are the key properties of 4-(chloromethyl)-2-[3-(3-methylphenoxy)propyl]-1,3-thiazole?
4-(chloromethyl)-2-[3-(3-methylphenoxy)propyl]-1,3-thiazole has a molecular weight of 281.81 g/mol, XLogP of 4.20, 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-methylphenoxy)propyl]-1,3-thiazole is sourced from PubChem (CID 43320168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).