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

C24H19F4N3O3S — CID 74387728

IUPAC4-[4-[[2,4-dioxo-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(C=C3SC(=O)N(CCN4CCCC4)C3=O)cc2F)c(C(F)(F)F)c1
InChIInChI=1S/C24H19F4N3O3S/c25-18-12-15(13-21-22(32)31(23(33)35-21)10-9-30-7-1-2-8-30)3-6-20(18)34-19-5-4-16(14-29)11-17(19)24(26,27)28/h3-6,11-13H,1-2,7-10H2
InChIKeyARUVXYQPNZWEOM-UHFFFAOYSA-N
MW505.49 g/mol
LogP5.64
Rot. Bonds6

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

4-[4-[[2,4-dioxo-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 74387728) has the molecular formula C24H19F4N3O3S and a molecular weight of 505.49 g/mol. Its IUPAC name is 4-[4-[[2,4-dioxo-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[[2,4-dioxo-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID74387728
Molecular FormulaC24H19F4N3O3S
Molecular Weight505.49 g/mol
Exact Mass505.11
IUPAC Name4-[4-[[2,4-dioxo-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(C=C3SC(=O)N(CCN4CCCC4)C3=O)cc2F)c(C(F)(F)F)c1
InChIInChI=1S/C24H19F4N3O3S/c25-18-12-15(13-21-22(32)31(23(33)35-21)10-9-30-7-1-2-8-30)3-6-20(18)34-19-5-4-16(14-29)11-17(19)24(26,27)28/h3-6,11-13H,1-2,7-10H2
InChIKeyARUVXYQPNZWEOM-UHFFFAOYSA-N
XLogP5.64
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.49
LogP ≤ 55.64
H-Bond Donors ≤ 50
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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Related Compounds

4-[4-[(Z)-[2,4-dioxo-3-(2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 25009360
4-[4-[(Z)-[3-[2-(azepan-1-yl)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 25116811
4-[2-hydroxy-4-[(Z)-[3-(2-morpholin-4-ylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
CID 87664776
4-[4-[(Z)-[2,4-dioxo-3-(2-pyrrol-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 88571699
4-[4-[[3-[2-(dimethylamino)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 74387774
4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile
CID 25008507
2-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 118881658
4-[2-fluoro-4-[[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
CID 69269694
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
3-[2-(azepan-1-yl)ethyl]-5-[[4-[4-(1-hydroxy-2-oxo-2-phenylethyl)-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 88546111
4-[4-[[5-fluoro-2-oxo-1-(3-piperidin-1-ylpropyl)indol-3-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 156695722
4-[4-[(E)-[2-(2,6-dimethylmorpholin-4-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile
CID 69046413

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2,4-dioxo-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[[2,4-dioxo-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile (CID 74387728) is 4-[4-[[2,4-dioxo-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[[2,4-dioxo-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[[2,4-dioxo-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(Oc2ccc(C=C3SC(=O)N(CCN4CCCC4)C3=O)cc2F)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[[2,4-dioxo-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is ARUVXYQPNZWEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N3O3S/c25-18-12-15(13-21-22(32)31(23(33)35-21)10-9-30-7-1-2-8-30)3-6-20(18)34-19-5-4-16(14-29)11-17(19)24(26,27)28/h3-6,11-13H,1-2,7-10H2.
What are the key properties of 4-[4-[[2,4-dioxo-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile?
4-[4-[[2,4-dioxo-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 505.49 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2,4-dioxo-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 74387728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).