4-(1-benzofuran-2-yl)-1-(1,3-thiazol-2-yl)-5-(trifluoromethylsulfanyl)pentan-1-one

C17H14F3NO2S2 — CID 162410806

IUPAC4-(1-benzofuran-2-yl)-1-(1,3-thiazol-2-yl)-5-(trifluoromethylsulfanyl)pentan-1-one
SMILESO=C(CCC(CSC(F)(F)F)c1cc2ccccc2o1)c1nccs1
InChIInChI=1S/C17H14F3NO2S2/c18-17(19,20)25-10-12(5-6-13(22)16-21-7-8-24-16)15-9-11-3-1-2-4-14(11)23-15/h1-4,7-9,12H,5-6,10H2
InChIKeyKYROPTWMJIBIAU-UHFFFAOYSA-N
MW385.43 g/mol
LogP5.89
Rot. Bonds7

About 4-(1-benzofuran-2-yl)-1-(1,3-thiazol-2-yl)-5-(trifluoromethylsulfanyl)pentan-1-one

4-(1-benzofuran-2-yl)-1-(1,3-thiazol-2-yl)-5-(trifluoromethylsulfanyl)pentan-1-one (PubChem CID 162410806) has the molecular formula C17H14F3NO2S2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-1-(1,3-thiazol-2-yl)-5-(trifluoromethylsulfanyl)pentan-1-one.

Molecular Properties

Compound Name4-(1-benzofuran-2-yl)-1-(1,3-thiazol-2-yl)-5-(trifluoromethylsulfanyl)pentan-1-one
PubChem CID162410806
Molecular FormulaC17H14F3NO2S2
Molecular Weight385.43 g/mol
Exact Mass385.04
IUPAC Name4-(1-benzofuran-2-yl)-1-(1,3-thiazol-2-yl)-5-(trifluoromethylsulfanyl)pentan-1-one
SMILESO=C(CCC(CSC(F)(F)F)c1cc2ccccc2o1)c1nccs1
InChIInChI=1S/C17H14F3NO2S2/c18-17(19,20)25-10-12(5-6-13(22)16-21-7-8-24-16)15-9-11-3-1-2-4-14(11)23-15/h1-4,7-9,12H,5-6,10H2
InChIKeyKYROPTWMJIBIAU-UHFFFAOYSA-N
XLogP5.89
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.43
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-yl)-1-(1,3-thiazol-2-yl)-5-(trifluoromethylsulfanyl)pentan-1-one?
The IUPAC name of 4-(1-benzofuran-2-yl)-1-(1,3-thiazol-2-yl)-5-(trifluoromethylsulfanyl)pentan-1-one (CID 162410806) is 4-(1-benzofuran-2-yl)-1-(1,3-thiazol-2-yl)-5-(trifluoromethylsulfanyl)pentan-1-one.
What is the SMILES notation for 4-(1-benzofuran-2-yl)-1-(1,3-thiazol-2-yl)-5-(trifluoromethylsulfanyl)pentan-1-one?
The canonical SMILES for 4-(1-benzofuran-2-yl)-1-(1,3-thiazol-2-yl)-5-(trifluoromethylsulfanyl)pentan-1-one is O=C(CCC(CSC(F)(F)F)c1cc2ccccc2o1)c1nccs1.
What is the InChIKey of 4-(1-benzofuran-2-yl)-1-(1,3-thiazol-2-yl)-5-(trifluoromethylsulfanyl)pentan-1-one?
The InChIKey is KYROPTWMJIBIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO2S2/c18-17(19,20)25-10-12(5-6-13(22)16-21-7-8-24-16)15-9-11-3-1-2-4-14(11)23-15/h1-4,7-9,12H,5-6,10H2.
What are the key properties of 4-(1-benzofuran-2-yl)-1-(1,3-thiazol-2-yl)-5-(trifluoromethylsulfanyl)pentan-1-one?
4-(1-benzofuran-2-yl)-1-(1,3-thiazol-2-yl)-5-(trifluoromethylsulfanyl)pentan-1-one has a molecular weight of 385.43 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-yl)-1-(1,3-thiazol-2-yl)-5-(trifluoromethylsulfanyl)pentan-1-one is sourced from PubChem (CID 162410806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).