4-(chloromethyl)-2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole

C13H8ClF4NS — CID 142575871

IUPAC4-(chloromethyl)-2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole
SMILESFc1cc(C(F)(F)F)ccc1/C=C/c1nc(CCl)cs1
InChIInChI=1S/C13H8ClF4NS/c14-6-10-7-20-12(19-10)4-2-8-1-3-9(5-11(8)15)13(16,17)18/h1-5,7H,6H2/b4-2+
InChIKeyFWGGTNKRRWPBSH-DUXPYHPUSA-N
MW321.73 g/mol
LogP5.21
Rot. Bonds3

About 4-(chloromethyl)-2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole

4-(chloromethyl)-2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole (PubChem CID 142575871) has the molecular formula C13H8ClF4NS and a molecular weight of 321.73 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole
PubChem CID142575871
Molecular FormulaC13H8ClF4NS
Molecular Weight321.73 g/mol
Exact Mass321.00
IUPAC Name4-(chloromethyl)-2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole
SMILESFc1cc(C(F)(F)F)ccc1/C=C/c1nc(CCl)cs1
InChIInChI=1S/C13H8ClF4NS/c14-6-10-7-20-12(19-10)4-2-8-1-3-9(5-11(8)15)13(16,17)18/h1-5,7H,6H2/b4-2+
InChIKeyFWGGTNKRRWPBSH-DUXPYHPUSA-N
XLogP5.21
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.73
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole (CID 142575871) is 4-(chloromethyl)-2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole is Fc1cc(C(F)(F)F)ccc1/C=C/c1nc(CCl)cs1.
What is the InChIKey of 4-(chloromethyl)-2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole?
The InChIKey is FWGGTNKRRWPBSH-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H8ClF4NS/c14-6-10-7-20-12(19-10)4-2-8-1-3-9(5-11(8)15)13(16,17)18/h1-5,7H,6H2/b4-2+.
What are the key properties of 4-(chloromethyl)-2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole?
4-(chloromethyl)-2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole has a molecular weight of 321.73 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole is sourced from PubChem (CID 142575871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).