2-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-(chloromethyl)-1,3-thiazole

C12H10Cl2FNOS — CID 54880731

IUPAC2-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-(chloromethyl)-1,3-thiazole
SMILESFc1ccc(OCCc2nc(CCl)cs2)c(Cl)c1
InChIInChI=1S/C12H10Cl2FNOS/c13-6-9-7-18-12(16-9)3-4-17-11-2-1-8(15)5-10(11)14/h1-2,5,7H,3-4,6H2
InChIKeyQVLYRDZHXJADGT-UHFFFAOYSA-N
MW306.19 g/mol
LogP4.30
Rot. Bonds5

About 2-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-(chloromethyl)-1,3-thiazole

2-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-(chloromethyl)-1,3-thiazole (PubChem CID 54880731) has the molecular formula C12H10Cl2FNOS and a molecular weight of 306.19 g/mol. Its IUPAC name is 2-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-(chloromethyl)-1,3-thiazole
PubChem CID54880731
Molecular FormulaC12H10Cl2FNOS
Molecular Weight306.19 g/mol
Exact Mass304.98
IUPAC Name2-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-(chloromethyl)-1,3-thiazole
SMILESFc1ccc(OCCc2nc(CCl)cs2)c(Cl)c1
InChIInChI=1S/C12H10Cl2FNOS/c13-6-9-7-18-12(16-9)3-4-17-11-2-1-8(15)5-10(11)14/h1-2,5,7H,3-4,6H2
InChIKeyQVLYRDZHXJADGT-UHFFFAOYSA-N
XLogP4.30
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 54.30
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 2-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-(chloromethyl)-1,3-thiazole (CID 54880731) is 2-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-(chloromethyl)-1,3-thiazole is Fc1ccc(OCCc2nc(CCl)cs2)c(Cl)c1.
What is the InChIKey of 2-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-(chloromethyl)-1,3-thiazole?
The InChIKey is QVLYRDZHXJADGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2FNOS/c13-6-9-7-18-12(16-9)3-4-17-11-2-1-8(15)5-10(11)14/h1-2,5,7H,3-4,6H2.
What are the key properties of 2-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-(chloromethyl)-1,3-thiazole?
2-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-(chloromethyl)-1,3-thiazole has a molecular weight of 306.19 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-4-fluorophenoxy)ethyl]-4-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 54880731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).