4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dimethoxyphenoxy]-2-(trifluoromethyl)benzonitrile

C20H13F3N2O5S — CID 51051024

IUPAC4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dimethoxyphenoxy]-2-(trifluoromethyl)benzonitrile
SMILESCOc1cc(/C=C2\SC(=O)NC2=O)cc(OC)c1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C20H13F3N2O5S/c1-28-14-5-10(7-16-18(26)25-19(27)31-16)6-15(29-2)17(14)30-12-4-3-11(9-24)13(8-12)20(21,22)23/h3-8H,1-2H3,(H,25,26,27)/b16-7-
InChIKeyVZIIWAONOJFYIG-APSNUPSMSA-N
MW450.39 g/mol
LogP4.71
Rot. Bonds5

About 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dimethoxyphenoxy]-2-(trifluoromethyl)benzonitrile

4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dimethoxyphenoxy]-2-(trifluoromethyl)benzonitrile (PubChem CID 51051024) has the molecular formula C20H13F3N2O5S and a molecular weight of 450.39 g/mol. Its IUPAC name is 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dimethoxyphenoxy]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dimethoxyphenoxy]-2-(trifluoromethyl)benzonitrile
PubChem CID51051024
Molecular FormulaC20H13F3N2O5S
Molecular Weight450.39 g/mol
Exact Mass450.05
IUPAC Name4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dimethoxyphenoxy]-2-(trifluoromethyl)benzonitrile
SMILESCOc1cc(/C=C2\SC(=O)NC2=O)cc(OC)c1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C20H13F3N2O5S/c1-28-14-5-10(7-16-18(26)25-19(27)31-16)6-15(29-2)17(14)30-12-4-3-11(9-24)13(8-12)20(21,22)23/h3-8H,1-2H3,(H,25,26,27)/b16-7-
InChIKeyVZIIWAONOJFYIG-APSNUPSMSA-N
XLogP4.71
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-2,6-dimethoxyphenoxy]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dimethoxyphenoxy]-2-(trifluoromethyl)benzonitrile (CID 51051024) is 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dimethoxyphenoxy]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dimethoxyphenoxy]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dimethoxyphenoxy]-2-(trifluoromethyl)benzonitrile is COc1cc(/C=C2\SC(=O)NC2=O)cc(OC)c1Oc1ccc(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]-2,6-dimethoxyphenoxy]-2-(trifluoromethyl)benzonitrile?
The InChIKey is VZIIWAONOJFYIG-APSNUPSMSA-N. The full InChI is InChI=1S/C20H13F3N2O5S/c1-28-14-5-10(7-16-18(26)25-19(27)31-16)6-15(29-2)17(14)30-12-4-3-11(9-24)13(8-12)20(21,22)23/h3-8H,1-2H3,(H,25,26,27)/b16-7-.
What are the key properties of 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dimethoxyphenoxy]-2-(trifluoromethyl)benzonitrile?
4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dimethoxyphenoxy]-2-(trifluoromethyl)benzonitrile has a molecular weight of 450.39 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dimethoxyphenoxy]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 51051024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).