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

C13H9ClF3NS2 — CID 69291784

IUPAC4-(chloromethyl)-2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-thiazole
SMILESFC(F)(F)Sc1ccc(C=Cc2nc(CCl)cs2)cc1
InChIInChI=1S/C13H9ClF3NS2/c14-7-10-8-19-12(18-10)6-3-9-1-4-11(5-2-9)20-13(15,16)17/h1-6,8H,7H2
InChIKeyCTSPXJAMPSSNMJ-UHFFFAOYSA-N
MW335.80 g/mol
LogP5.66
Rot. Bonds4

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

4-(chloromethyl)-2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-thiazole (PubChem CID 69291784) has the molecular formula C13H9ClF3NS2 and a molecular weight of 335.80 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-thiazole
PubChem CID69291784
Molecular FormulaC13H9ClF3NS2
Molecular Weight335.80 g/mol
Exact Mass334.98
IUPAC Name4-(chloromethyl)-2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-thiazole
SMILESFC(F)(F)Sc1ccc(C=Cc2nc(CCl)cs2)cc1
InChIInChI=1S/C13H9ClF3NS2/c14-7-10-8-19-12(18-10)6-3-9-1-4-11(5-2-9)20-13(15,16)17/h1-6,8H,7H2
InChIKeyCTSPXJAMPSSNMJ-UHFFFAOYSA-N
XLogP5.66
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.80
LogP ≤ 55.66
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-(chloromethyl)-2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-thiazole (CID 69291784) is 4-(chloromethyl)-2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-thiazole is FC(F)(F)Sc1ccc(C=Cc2nc(CCl)cs2)cc1.
What is the InChIKey of 4-(chloromethyl)-2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-thiazole?
The InChIKey is CTSPXJAMPSSNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3NS2/c14-7-10-8-19-12(18-10)6-3-9-1-4-11(5-2-9)20-13(15,16)17/h1-6,8H,7H2.
What are the key properties of 4-(chloromethyl)-2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-thiazole?
4-(chloromethyl)-2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-thiazole has a molecular weight of 335.80 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-thiazole is sourced from PubChem (CID 69291784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).