2-[[(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

C25H17FN2O3S — CID 126163786

IUPAC2-[[(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2F)C1=O
InChIInChI=1S/C25H17FN2O3S/c26-21-11-5-3-10-20(21)16-31-22-12-6-4-7-17(22)13-23-24(29)28(25(30)32-23)15-19-9-2-1-8-18(19)14-27/h1-13H,15-16H2/b23-13+
InChIKeyQWTRCRCUOWKNJW-YDZHTSKRSA-N
MW444.49 g/mol
LogP5.51
Rot. Bonds6

About 2-[[(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

2-[[(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (PubChem CID 126163786) has the molecular formula C25H17FN2O3S and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[[(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
PubChem CID126163786
Molecular FormulaC25H17FN2O3S
Molecular Weight444.49 g/mol
Exact Mass444.09
IUPAC Name2-[[(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2F)C1=O
InChIInChI=1S/C25H17FN2O3S/c26-21-11-5-3-10-20(21)16-31-22-12-6-4-7-17(22)13-23-24(29)28(25(30)32-23)15-19-9-2-1-8-18(19)14-27/h1-13H,15-16H2/b23-13+
InChIKeyQWTRCRCUOWKNJW-YDZHTSKRSA-N
XLogP5.51
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(5E)-5-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126178813
2-[[(5Z)-2,4-dioxo-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126351271
2-[[(5E)-5-(naphthalen-1-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126156427
5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 1317981
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126232353
tert-butyl 2-[5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4602562
2-[[(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126174706
(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643190
2-[[(5E)-5-[[5-bromo-2-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126179632
2-[[4-bromo-2-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 126060766
(5E)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124664446
2-[[5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 1229469

Frequently Asked Questions

What is the IUPAC name of 2-[[(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?
The IUPAC name of 2-[[(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (CID 126163786) is 2-[[(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2F)C1=O.
What is the InChIKey of 2-[[(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?
The InChIKey is QWTRCRCUOWKNJW-YDZHTSKRSA-N. The full InChI is InChI=1S/C25H17FN2O3S/c26-21-11-5-3-10-20(21)16-31-22-12-6-4-7-17(22)13-23-24(29)28(25(30)32-23)15-19-9-2-1-8-18(19)14-27/h1-13H,15-16H2/b23-13+.
What are the key properties of 2-[[(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?
2-[[(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile has a molecular weight of 444.49 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5E)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 126163786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).