1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one

C14H16F3NO3S — CID 71988341

IUPAC1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one
SMILESCC(CC(=O)N1CCCS1(=O)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H16F3NO3S/c1-10(9-13(19)18-7-4-8-22(18,20)21)11-5-2-3-6-12(11)14(15,16)17/h2-3,5-6,10H,4,7-9H2,1H3
InChIKeyRSMCCIYMGUOFNI-UHFFFAOYSA-N
MW335.35 g/mol
LogP2.76
Rot. Bonds3

About 1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one

1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 71988341) has the molecular formula C14H16F3NO3S and a molecular weight of 335.35 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one
PubChem CID71988341
Molecular FormulaC14H16F3NO3S
Molecular Weight335.35 g/mol
Exact Mass335.08
IUPAC Name1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one
SMILESCC(CC(=O)N1CCCS1(=O)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H16F3NO3S/c1-10(9-13(19)18-7-4-8-22(18,20)21)11-5-2-3-6-12(11)14(15,16)17/h2-3,5-6,10H,4,7-9H2,1H3
InChIKeyRSMCCIYMGUOFNI-UHFFFAOYSA-N
XLogP2.76
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of 1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one (CID 71988341) is 1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for 1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for 1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one is CC(CC(=O)N1CCCS1(=O)=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is RSMCCIYMGUOFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3S/c1-10(9-13(19)18-7-4-8-22(18,20)21)11-5-2-3-6-12(11)14(15,16)17/h2-3,5-6,10H,4,7-9H2,1H3.
What are the key properties of 1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one?
1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 335.35 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 71988341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).