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

C13H9ClF3NOS2 — CID 69290058

IUPAC4-(chloromethyl)-2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-thiazole
SMILESO=S(c1ccc(C=Cc2nc(CCl)cs2)cc1)C(F)(F)F
InChIInChI=1S/C13H9ClF3NOS2/c14-7-10-8-20-12(18-10)6-3-9-1-4-11(5-2-9)21(19)13(15,16)17/h1-6,8H,7H2
InChIKeyKCASJAVUIHZPKK-UHFFFAOYSA-N
MW351.80 g/mol
LogP4.68
Rot. Bonds4

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

4-(chloromethyl)-2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-thiazole (PubChem CID 69290058) has the molecular formula C13H9ClF3NOS2 and a molecular weight of 351.80 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-thiazole
PubChem CID69290058
Molecular FormulaC13H9ClF3NOS2
Molecular Weight351.80 g/mol
Exact Mass350.98
IUPAC Name4-(chloromethyl)-2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-thiazole
SMILESO=S(c1ccc(C=Cc2nc(CCl)cs2)cc1)C(F)(F)F
InChIInChI=1S/C13H9ClF3NOS2/c14-7-10-8-20-12(18-10)6-3-9-1-4-11(5-2-9)21(19)13(15,16)17/h1-6,8H,7H2
InChIKeyKCASJAVUIHZPKK-UHFFFAOYSA-N
XLogP4.68
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.80
LogP ≤ 54.68
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-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-thiazole (CID 69290058) is 4-(chloromethyl)-2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-thiazole is O=S(c1ccc(C=Cc2nc(CCl)cs2)cc1)C(F)(F)F.
What is the InChIKey of 4-(chloromethyl)-2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-thiazole?
The InChIKey is KCASJAVUIHZPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3NOS2/c14-7-10-8-20-12(18-10)6-3-9-1-4-11(5-2-9)21(19)13(15,16)17/h1-6,8H,7H2.
What are the key properties of 4-(chloromethyl)-2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-thiazole?
4-(chloromethyl)-2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-thiazole has a molecular weight of 351.80 g/mol, XLogP of 4.68, 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-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-thiazole is sourced from PubChem (CID 69290058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).