3-(2-tert-butylsulfanylethyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

C16H19F4NOS2 — CID 3858491

IUPAC3-(2-tert-butylsulfanylethyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
SMILESCC(C)(C)SCCN1C(=O)CSC1c1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C16H19F4NOS2/c1-15(2,3)24-7-6-21-13(22)9-23-14(21)11-8-10(17)4-5-12(11)16(18,19)20/h4-5,8,14H,6-7,9H2,1-3H3
InChIKeyLKGCUUISTSGDAD-UHFFFAOYSA-N
MW381.46 g/mol
LogP4.95
Rot. Bonds4

About 3-(2-tert-butylsulfanylethyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

3-(2-tert-butylsulfanylethyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (PubChem CID 3858491) has the molecular formula C16H19F4NOS2 and a molecular weight of 381.46 g/mol. Its IUPAC name is 3-(2-tert-butylsulfanylethyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(2-tert-butylsulfanylethyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
PubChem CID3858491
Molecular FormulaC16H19F4NOS2
Molecular Weight381.46 g/mol
Exact Mass381.08
IUPAC Name3-(2-tert-butylsulfanylethyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
SMILESCC(C)(C)SCCN1C(=O)CSC1c1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C16H19F4NOS2/c1-15(2,3)24-7-6-21-13(22)9-23-14(21)11-8-10(17)4-5-12(11)16(18,19)20/h4-5,8,14H,6-7,9H2,1-3H3
InChIKeyLKGCUUISTSGDAD-UHFFFAOYSA-N
XLogP4.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylsulfanylethyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The IUPAC name of 3-(2-tert-butylsulfanylethyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (CID 3858491) is 3-(2-tert-butylsulfanylethyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(2-tert-butylsulfanylethyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(2-tert-butylsulfanylethyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is CC(C)(C)SCCN1C(=O)CSC1c1cc(F)ccc1C(F)(F)F.
What is the InChIKey of 3-(2-tert-butylsulfanylethyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The InChIKey is LKGCUUISTSGDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F4NOS2/c1-15(2,3)24-7-6-21-13(22)9-23-14(21)11-8-10(17)4-5-12(11)16(18,19)20/h4-5,8,14H,6-7,9H2,1-3H3.
What are the key properties of 3-(2-tert-butylsulfanylethyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
3-(2-tert-butylsulfanylethyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one has a molecular weight of 381.46 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butylsulfanylethyl)-2-[5-fluoro-2-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 3858491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).