(Z)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[2-(trifluoromethyl)phenyl]but-2-en-1-one

C14H14F3NO3S — CID 75408066

IUPAC(Z)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[2-(trifluoromethyl)phenyl]but-2-en-1-one
SMILESC/C(=C/C(=O)N1CCCS1(=O)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H14F3NO3S/c1-10(9-13(19)18-7-4-8-22(18,20)21)11-5-2-3-6-12(11)14(15,16)17/h2-3,5-6,9H,4,7-8H2,1H3/b10-9-
InChIKeyKOTSJQJXCNGUMU-KTKRTIGZSA-N
MW333.33 g/mol
LogP2.67
Rot. Bonds2

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

(Z)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[2-(trifluoromethyl)phenyl]but-2-en-1-one (PubChem CID 75408066) has the molecular formula C14H14F3NO3S and a molecular weight of 333.33 g/mol. Its IUPAC name is (Z)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[2-(trifluoromethyl)phenyl]but-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[2-(trifluoromethyl)phenyl]but-2-en-1-one
PubChem CID75408066
Molecular FormulaC14H14F3NO3S
Molecular Weight333.33 g/mol
Exact Mass333.06
IUPAC Name(Z)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[2-(trifluoromethyl)phenyl]but-2-en-1-one
SMILESC/C(=C/C(=O)N1CCCS1(=O)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H14F3NO3S/c1-10(9-13(19)18-7-4-8-22(18,20)21)11-5-2-3-6-12(11)14(15,16)17/h2-3,5-6,9H,4,7-8H2,1H3/b10-9-
InChIKeyKOTSJQJXCNGUMU-KTKRTIGZSA-N
XLogP2.67
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[2-(trifluoromethyl)phenyl]but-2-en-1-one?
The IUPAC name of (Z)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[2-(trifluoromethyl)phenyl]but-2-en-1-one (CID 75408066) is (Z)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[2-(trifluoromethyl)phenyl]but-2-en-1-one.
What is the SMILES notation for (Z)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[2-(trifluoromethyl)phenyl]but-2-en-1-one?
The canonical SMILES for (Z)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[2-(trifluoromethyl)phenyl]but-2-en-1-one is C/C(=C/C(=O)N1CCCS1(=O)=O)c1ccccc1C(F)(F)F.
What is the InChIKey of (Z)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[2-(trifluoromethyl)phenyl]but-2-en-1-one?
The InChIKey is KOTSJQJXCNGUMU-KTKRTIGZSA-N. The full InChI is InChI=1S/C14H14F3NO3S/c1-10(9-13(19)18-7-4-8-22(18,20)21)11-5-2-3-6-12(11)14(15,16)17/h2-3,5-6,9H,4,7-8H2,1H3/b10-9-.
What are the key properties of (Z)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[2-(trifluoromethyl)phenyl]but-2-en-1-one?
(Z)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[2-(trifluoromethyl)phenyl]but-2-en-1-one has a molecular weight of 333.33 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-[2-(trifluoromethyl)phenyl]but-2-en-1-one is sourced from PubChem (CID 75408066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).