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

C13H12Cl2FNOS — CID 54880730

IUPAC2-[3-(2-chloro-4-fluorophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole
SMILESFc1ccc(OCCCc2nc(CCl)cs2)c(Cl)c1
InChIInChI=1S/C13H12Cl2FNOS/c14-7-10-8-19-13(17-10)2-1-5-18-12-4-3-9(16)6-11(12)15/h3-4,6,8H,1-2,5,7H2
InChIKeyPELDOHHMDDCZPW-UHFFFAOYSA-N
MW320.22 g/mol
LogP4.69
Rot. Bonds6

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

2-[3-(2-chloro-4-fluorophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole (PubChem CID 54880730) has the molecular formula C13H12Cl2FNOS and a molecular weight of 320.22 g/mol. Its IUPAC name is 2-[3-(2-chloro-4-fluorophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[3-(2-chloro-4-fluorophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole
PubChem CID54880730
Molecular FormulaC13H12Cl2FNOS
Molecular Weight320.22 g/mol
Exact Mass319.00
IUPAC Name2-[3-(2-chloro-4-fluorophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole
SMILESFc1ccc(OCCCc2nc(CCl)cs2)c(Cl)c1
InChIInChI=1S/C13H12Cl2FNOS/c14-7-10-8-19-13(17-10)2-1-5-18-12-4-3-9(16)6-11(12)15/h3-4,6,8H,1-2,5,7H2
InChIKeyPELDOHHMDDCZPW-UHFFFAOYSA-N
XLogP4.69
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 54.69
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chloro-4-fluorophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-[3-(2-chloro-4-fluorophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole (CID 54880730) is 2-[3-(2-chloro-4-fluorophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[3-(2-chloro-4-fluorophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-[3-(2-chloro-4-fluorophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole is Fc1ccc(OCCCc2nc(CCl)cs2)c(Cl)c1.
What is the InChIKey of 2-[3-(2-chloro-4-fluorophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole?
The InChIKey is PELDOHHMDDCZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2FNOS/c14-7-10-8-19-13(17-10)2-1-5-18-12-4-3-9(16)6-11(12)15/h3-4,6,8H,1-2,5,7H2.
What are the key properties of 2-[3-(2-chloro-4-fluorophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole?
2-[3-(2-chloro-4-fluorophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole has a molecular weight of 320.22 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chloro-4-fluorophenoxy)propyl]-4-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 54880730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).