4-(chloromethyl)-2-[2-(2-fluoro-5-methylphenoxy)ethyl]-1,3-thiazole

C13H13ClFNOS — CID 64853475

IUPAC4-(chloromethyl)-2-[2-(2-fluoro-5-methylphenoxy)ethyl]-1,3-thiazole
SMILESCc1ccc(F)c(OCCc2nc(CCl)cs2)c1
InChIInChI=1S/C13H13ClFNOS/c1-9-2-3-11(15)12(6-9)17-5-4-13-16-10(7-14)8-18-13/h2-3,6,8H,4-5,7H2,1H3
InChIKeyXYVNOKBTAWKPLF-UHFFFAOYSA-N
MW285.77 g/mol
LogP3.95
Rot. Bonds5

About 4-(chloromethyl)-2-[2-(2-fluoro-5-methylphenoxy)ethyl]-1,3-thiazole

4-(chloromethyl)-2-[2-(2-fluoro-5-methylphenoxy)ethyl]-1,3-thiazole (PubChem CID 64853475) has the molecular formula C13H13ClFNOS and a molecular weight of 285.77 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[2-(2-fluoro-5-methylphenoxy)ethyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[2-(2-fluoro-5-methylphenoxy)ethyl]-1,3-thiazole
PubChem CID64853475
Molecular FormulaC13H13ClFNOS
Molecular Weight285.77 g/mol
Exact Mass285.04
IUPAC Name4-(chloromethyl)-2-[2-(2-fluoro-5-methylphenoxy)ethyl]-1,3-thiazole
SMILESCc1ccc(F)c(OCCc2nc(CCl)cs2)c1
InChIInChI=1S/C13H13ClFNOS/c1-9-2-3-11(15)12(6-9)17-5-4-13-16-10(7-14)8-18-13/h2-3,6,8H,4-5,7H2,1H3
InChIKeyXYVNOKBTAWKPLF-UHFFFAOYSA-N
XLogP3.95
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-[2-(2-fluoro-5-methylphenoxy)ethyl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[2-(2-fluoro-5-methylphenoxy)ethyl]-1,3-thiazole (CID 64853475) is 4-(chloromethyl)-2-[2-(2-fluoro-5-methylphenoxy)ethyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[2-(2-fluoro-5-methylphenoxy)ethyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[2-(2-fluoro-5-methylphenoxy)ethyl]-1,3-thiazole is Cc1ccc(F)c(OCCc2nc(CCl)cs2)c1.
What is the InChIKey of 4-(chloromethyl)-2-[2-(2-fluoro-5-methylphenoxy)ethyl]-1,3-thiazole?
The InChIKey is XYVNOKBTAWKPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNOS/c1-9-2-3-11(15)12(6-9)17-5-4-13-16-10(7-14)8-18-13/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of 4-(chloromethyl)-2-[2-(2-fluoro-5-methylphenoxy)ethyl]-1,3-thiazole?
4-(chloromethyl)-2-[2-(2-fluoro-5-methylphenoxy)ethyl]-1,3-thiazole has a molecular weight of 285.77 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[2-(2-fluoro-5-methylphenoxy)ethyl]-1,3-thiazole is sourced from PubChem (CID 64853475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).