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

C13H13ClFNOS — CID 64853477

IUPAC4-(chloromethyl)-2-[1-(2-fluoro-5-methylphenoxy)ethyl]-1,3-thiazole
SMILESCc1ccc(F)c(OC(C)c2nc(CCl)cs2)c1
InChIInChI=1S/C13H13ClFNOS/c1-8-3-4-11(15)12(5-8)17-9(2)13-16-10(6-14)7-18-13/h3-5,7,9H,6H2,1-2H3
InChIKeyMYDGSFCSZKDHTM-UHFFFAOYSA-N
MW285.77 g/mol
LogP4.47
Rot. Bonds4

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

4-(chloromethyl)-2-[1-(2-fluoro-5-methylphenoxy)ethyl]-1,3-thiazole (PubChem CID 64853477) has the molecular formula C13H13ClFNOS and a molecular weight of 285.77 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[1-(2-fluoro-5-methylphenoxy)ethyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[1-(2-fluoro-5-methylphenoxy)ethyl]-1,3-thiazole
PubChem CID64853477
Molecular FormulaC13H13ClFNOS
Molecular Weight285.77 g/mol
Exact Mass285.04
IUPAC Name4-(chloromethyl)-2-[1-(2-fluoro-5-methylphenoxy)ethyl]-1,3-thiazole
SMILESCc1ccc(F)c(OC(C)c2nc(CCl)cs2)c1
InChIInChI=1S/C13H13ClFNOS/c1-8-3-4-11(15)12(5-8)17-9(2)13-16-10(6-14)7-18-13/h3-5,7,9H,6H2,1-2H3
InChIKeyMYDGSFCSZKDHTM-UHFFFAOYSA-N
XLogP4.47
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 54.47
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-[1-(2-fluoro-5-methylphenoxy)ethyl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[1-(2-fluoro-5-methylphenoxy)ethyl]-1,3-thiazole (CID 64853477) is 4-(chloromethyl)-2-[1-(2-fluoro-5-methylphenoxy)ethyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[1-(2-fluoro-5-methylphenoxy)ethyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[1-(2-fluoro-5-methylphenoxy)ethyl]-1,3-thiazole is Cc1ccc(F)c(OC(C)c2nc(CCl)cs2)c1.
What is the InChIKey of 4-(chloromethyl)-2-[1-(2-fluoro-5-methylphenoxy)ethyl]-1,3-thiazole?
The InChIKey is MYDGSFCSZKDHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNOS/c1-8-3-4-11(15)12(5-8)17-9(2)13-16-10(6-14)7-18-13/h3-5,7,9H,6H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2-[1-(2-fluoro-5-methylphenoxy)ethyl]-1,3-thiazole?
4-(chloromethyl)-2-[1-(2-fluoro-5-methylphenoxy)ethyl]-1,3-thiazole has a molecular weight of 285.77 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[1-(2-fluoro-5-methylphenoxy)ethyl]-1,3-thiazole is sourced from PubChem (CID 64853477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).