4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-2-(trifluoromethyl)benzonitrile

C20H13F3N2O4S — CID 51050931

IUPAC4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-2-(trifluoromethyl)benzonitrile
SMILESCCOc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C20H13F3N2O4S/c1-2-28-16-7-11(8-17-18(26)25-19(27)30-17)3-6-15(16)29-13-5-4-12(10-24)14(9-13)20(21,22)23/h3-9H,2H2,1H3,(H,25,26,27)/b17-8-
InChIKeyRKQWYTCBNBITFM-IUXPMGMMSA-N
MW434.40 g/mol
LogP5.09
Rot. Bonds5

About 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-2-(trifluoromethyl)benzonitrile

4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-2-(trifluoromethyl)benzonitrile (PubChem CID 51050931) has the molecular formula C20H13F3N2O4S and a molecular weight of 434.40 g/mol. Its IUPAC name is 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-2-(trifluoromethyl)benzonitrile
PubChem CID51050931
Molecular FormulaC20H13F3N2O4S
Molecular Weight434.40 g/mol
Exact Mass434.05
IUPAC Name4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-2-(trifluoromethyl)benzonitrile
SMILESCCOc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C20H13F3N2O4S/c1-2-28-16-7-11(8-17-18(26)25-19(27)30-17)3-6-15(16)29-13-5-4-12(10-24)14(9-13)20(21,22)23/h3-9H,2H2,1H3,(H,25,26,27)/b17-8-
InChIKeyRKQWYTCBNBITFM-IUXPMGMMSA-N
XLogP5.09
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.40
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-2-(trifluoromethyl)benzonitrile (CID 51050931) is 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-2-(trifluoromethyl)benzonitrile is CCOc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-2-(trifluoromethyl)benzonitrile?
The InChIKey is RKQWYTCBNBITFM-IUXPMGMMSA-N. The full InChI is InChI=1S/C20H13F3N2O4S/c1-2-28-16-7-11(8-17-18(26)25-19(27)30-17)3-6-15(16)29-13-5-4-12(10-24)14(9-13)20(21,22)23/h3-9H,2H2,1H3,(H,25,26,27)/b17-8-.
What are the key properties of 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-2-(trifluoromethyl)benzonitrile?
4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-2-(trifluoromethyl)benzonitrile has a molecular weight of 434.40 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 51050931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).