[4-[(E)-[2,4-dioxo-3-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate

C20H13F3N2O5S — CID 126368053

IUPAC[4-[(E)-[2,4-dioxo-3-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc1
InChIInChI=1S/C20H13F3N2O5S/c1-10(26)30-12-4-2-11(3-5-12)8-15-19(28)25(20(29)31-15)9-16(27)24-14-7-6-13(21)17(22)18(14)23/h2-8H,9H2,1H3,(H,24,27)/b15-8+
InChIKeyVBDSGHCCVCVFMR-OVCLIPMQSA-N
MW450.39 g/mol
LogP3.70
Rot. Bonds5

About [4-[(E)-[2,4-dioxo-3-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate

[4-[(E)-[2,4-dioxo-3-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate (PubChem CID 126368053) has the molecular formula C20H13F3N2O5S and a molecular weight of 450.39 g/mol. Its IUPAC name is [4-[(E)-[2,4-dioxo-3-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-[2,4-dioxo-3-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
PubChem CID126368053
Molecular FormulaC20H13F3N2O5S
Molecular Weight450.39 g/mol
Exact Mass450.05
IUPAC Name[4-[(E)-[2,4-dioxo-3-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc1
InChIInChI=1S/C20H13F3N2O5S/c1-10(26)30-12-4-2-11(3-5-12)8-15-19(28)25(20(29)31-15)9-16(27)24-14-7-6-13(21)17(22)18(14)23/h2-8H,9H2,1H3,(H,24,27)/b15-8+
InChIKeyVBDSGHCCVCVFMR-OVCLIPMQSA-N
XLogP3.70
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[(5Z)-2,4-dioxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 126361850
2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 126365267
2-[(5E)-5-[(4-cyanophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 126347724
2-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 126349779
[4-[(E)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
CID 126364166
2-[(5E)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 126361058
2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 126367958
2-[(5E)-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 126280955
[4-[(E)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
CID 126187309
methyl 2-[4-[[3-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 2909766
methyl 5-[[2-[(5E)-5-[(4-acetyloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
CID 126161829
2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 126347019

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[2,4-dioxo-3-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate?
The IUPAC name of [4-[(E)-[2,4-dioxo-3-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate (CID 126368053) is [4-[(E)-[2,4-dioxo-3-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-[2,4-dioxo-3-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate?
The canonical SMILES for [4-[(E)-[2,4-dioxo-3-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate is CC(=O)Oc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc1.
What is the InChIKey of [4-[(E)-[2,4-dioxo-3-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate?
The InChIKey is VBDSGHCCVCVFMR-OVCLIPMQSA-N. The full InChI is InChI=1S/C20H13F3N2O5S/c1-10(26)30-12-4-2-11(3-5-12)8-15-19(28)25(20(29)31-15)9-16(27)24-14-7-6-13(21)17(22)18(14)23/h2-8H,9H2,1H3,(H,24,27)/b15-8+.
What are the key properties of [4-[(E)-[2,4-dioxo-3-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate?
[4-[(E)-[2,4-dioxo-3-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate has a molecular weight of 450.39 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[2,4-dioxo-3-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 126368053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).