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

C18H8F4N2O3S — CID 25008507

IUPAC4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2F)c(C(F)(F)F)c1
InChIInChI=1S/C18H8F4N2O3S/c19-12-6-9(7-15-16(25)24-17(26)28-15)1-4-14(12)27-13-3-2-10(8-23)5-11(13)18(20,21)22/h1-7H,(H,24,25,26)/b15-7-
InChIKeyZUNLEQPHCSYBPE-CHHVJCJISA-N
MW408.33 g/mol
LogP4.83
Rot. Bonds3

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

4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 25008507) has the molecular formula C18H8F4N2O3S and a molecular weight of 408.33 g/mol. Its IUPAC name is 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID25008507
Molecular FormulaC18H8F4N2O3S
Molecular Weight408.33 g/mol
Exact Mass408.02
IUPAC Name4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2F)c(C(F)(F)F)c1
InChIInChI=1S/C18H8F4N2O3S/c19-12-6-9(7-15-16(25)24-17(26)28-15)1-4-14(12)27-13-3-2-10(8-23)5-11(13)18(20,21)22/h1-7H,(H,24,25,26)/b15-7-
InChIKeyZUNLEQPHCSYBPE-CHHVJCJISA-N
XLogP4.83
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87380959
4-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
CID 86623142
4-[4-[(E)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 173132538
4-[4-[[2,4-dioxo-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile
CID 74387728
4-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
CID 69269694
4-[4-[(E)-[2-(2,6-dimethylmorpholin-4-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile
CID 69046413
4-[2-fluoro-4-[[2-(4-methyl-3-oxopiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
CID 69043585
4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylphenoxy]-2-(trifluoromethyl)benzonitrile
CID 51050930
4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile
CID 73048328
N-[2-[[5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]ethyl]acetamide
CID 136653311
1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid;1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid
CID 145473265
4-[[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile
CID 86659687

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile (CID 25008507) is 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2F)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is ZUNLEQPHCSYBPE-CHHVJCJISA-N. The full InChI is InChI=1S/C18H8F4N2O3S/c19-12-6-9(7-15-16(25)24-17(26)28-15)1-4-14(12)27-13-3-2-10(8-23)5-11(13)18(20,21)22/h1-7H,(H,24,25,26)/b15-7-.
What are the key properties of 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile?
4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 408.33 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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-fluorophenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 25008507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).