4-[[3-(chloromethyl)phenoxy]methyl]-2-(2-fluorophenyl)-1,3-thiazole

C17H13ClFNOS — CID 15045405

IUPAC4-[[3-(chloromethyl)phenoxy]methyl]-2-(2-fluorophenyl)-1,3-thiazole
SMILESFc1ccccc1-c1nc(COc2cccc(CCl)c2)cs1
InChIInChI=1S/C17H13ClFNOS/c18-9-12-4-3-5-14(8-12)21-10-13-11-22-17(20-13)15-6-1-2-7-16(15)19/h1-8,11H,9-10H2
InChIKeyVQFOGVAZBVWJBA-UHFFFAOYSA-N
MW333.82 g/mol
LogP5.27
Rot. Bonds5

About 4-[[3-(chloromethyl)phenoxy]methyl]-2-(2-fluorophenyl)-1,3-thiazole

4-[[3-(chloromethyl)phenoxy]methyl]-2-(2-fluorophenyl)-1,3-thiazole (PubChem CID 15045405) has the molecular formula C17H13ClFNOS and a molecular weight of 333.82 g/mol. Its IUPAC name is 4-[[3-(chloromethyl)phenoxy]methyl]-2-(2-fluorophenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[[3-(chloromethyl)phenoxy]methyl]-2-(2-fluorophenyl)-1,3-thiazole
PubChem CID15045405
Molecular FormulaC17H13ClFNOS
Molecular Weight333.82 g/mol
Exact Mass333.04
IUPAC Name4-[[3-(chloromethyl)phenoxy]methyl]-2-(2-fluorophenyl)-1,3-thiazole
SMILESFc1ccccc1-c1nc(COc2cccc(CCl)c2)cs1
InChIInChI=1S/C17H13ClFNOS/c18-9-12-4-3-5-14(8-12)21-10-13-11-22-17(20-13)15-6-1-2-7-16(15)19/h1-8,11H,9-10H2
InChIKeyVQFOGVAZBVWJBA-UHFFFAOYSA-N
XLogP5.27
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.82
LogP ≤ 55.27
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-[[3-(chloromethyl)phenoxy]methyl]-2-(2-fluorophenyl)-1,3-thiazole?
The IUPAC name of 4-[[3-(chloromethyl)phenoxy]methyl]-2-(2-fluorophenyl)-1,3-thiazole (CID 15045405) is 4-[[3-(chloromethyl)phenoxy]methyl]-2-(2-fluorophenyl)-1,3-thiazole.
What is the SMILES notation for 4-[[3-(chloromethyl)phenoxy]methyl]-2-(2-fluorophenyl)-1,3-thiazole?
The canonical SMILES for 4-[[3-(chloromethyl)phenoxy]methyl]-2-(2-fluorophenyl)-1,3-thiazole is Fc1ccccc1-c1nc(COc2cccc(CCl)c2)cs1.
What is the InChIKey of 4-[[3-(chloromethyl)phenoxy]methyl]-2-(2-fluorophenyl)-1,3-thiazole?
The InChIKey is VQFOGVAZBVWJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNOS/c18-9-12-4-3-5-14(8-12)21-10-13-11-22-17(20-13)15-6-1-2-7-16(15)19/h1-8,11H,9-10H2.
What are the key properties of 4-[[3-(chloromethyl)phenoxy]methyl]-2-(2-fluorophenyl)-1,3-thiazole?
4-[[3-(chloromethyl)phenoxy]methyl]-2-(2-fluorophenyl)-1,3-thiazole has a molecular weight of 333.82 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(chloromethyl)phenoxy]methyl]-2-(2-fluorophenyl)-1,3-thiazole is sourced from PubChem (CID 15045405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).