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

C13H9ClF3NS — CID 69428678

IUPAC4-(chloromethyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole
SMILESFC(F)(F)c1ccc(/C=C/c2nc(CCl)cs2)cc1
InChIInChI=1S/C13H9ClF3NS/c14-7-11-8-19-12(18-11)6-3-9-1-4-10(5-2-9)13(15,16)17/h1-6,8H,7H2/b6-3+
InChIKeyKLEALULMYUNSLX-ZZXKWVIFSA-N
MW303.74 g/mol
LogP5.07
Rot. Bonds3

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

4-(chloromethyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole (PubChem CID 69428678) has the molecular formula C13H9ClF3NS and a molecular weight of 303.74 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole
PubChem CID69428678
Molecular FormulaC13H9ClF3NS
Molecular Weight303.74 g/mol
Exact Mass303.01
IUPAC Name4-(chloromethyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole
SMILESFC(F)(F)c1ccc(/C=C/c2nc(CCl)cs2)cc1
InChIInChI=1S/C13H9ClF3NS/c14-7-11-8-19-12(18-11)6-3-9-1-4-10(5-2-9)13(15,16)17/h1-6,8H,7H2/b6-3+
InChIKeyKLEALULMYUNSLX-ZZXKWVIFSA-N
XLogP5.07
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.74
LogP ≤ 55.07
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-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole (CID 69428678) is 4-(chloromethyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole is FC(F)(F)c1ccc(/C=C/c2nc(CCl)cs2)cc1.
What is the InChIKey of 4-(chloromethyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole?
The InChIKey is KLEALULMYUNSLX-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H9ClF3NS/c14-7-11-8-19-12(18-11)6-3-9-1-4-10(5-2-9)13(15,16)17/h1-6,8H,7H2/b6-3+.
What are the key properties of 4-(chloromethyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole?
4-(chloromethyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole has a molecular weight of 303.74 g/mol, XLogP of 5.07, 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-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole is sourced from PubChem (CID 69428678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).