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

C19H11F3N2O4S — CID 25008680

IUPAC2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-5-(trifluoromethyl)benzonitrile
SMILESCOc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C19H11F3N2O4S/c1-27-15-6-10(7-16-17(25)24-18(26)29-16)2-4-14(15)28-13-5-3-12(19(20,21)22)8-11(13)9-23/h2-8H,1H3,(H,24,25,26)/b16-7-
InChIKeyXQBANWONVASVTD-APSNUPSMSA-N
MW420.37 g/mol
LogP4.70
Rot. Bonds4

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

2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-5-(trifluoromethyl)benzonitrile (PubChem CID 25008680) has the molecular formula C19H11F3N2O4S and a molecular weight of 420.37 g/mol. Its IUPAC name is 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-5-(trifluoromethyl)benzonitrile
PubChem CID25008680
Molecular FormulaC19H11F3N2O4S
Molecular Weight420.37 g/mol
Exact Mass420.04
IUPAC Name2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-5-(trifluoromethyl)benzonitrile
SMILESCOc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C19H11F3N2O4S/c1-27-15-6-10(7-16-17(25)24-18(26)29-16)2-4-14(15)28-13-5-3-12(19(20,21)22)8-11(13)9-23/h2-8H,1H3,(H,24,25,26)/b16-7-
InChIKeyXQBANWONVASVTD-APSNUPSMSA-N
XLogP4.70
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

(5Z)-5-{[2-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]methylidene}-1,3-thiazolidine-2,4-dione
CID 25189321
4-(4-((2,4-Dioxothiazolidin-5-ylidene)methyl)-2-methoxyphenoxy)-3-(trifluoromethyl)benzonitrile
CID 46916268
5-{3-[3-(2-Methoxyphenoxy)propoxy]benzylidene}-1,3-thiazolidine-2,4-dione
CID 2226770
4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-methoxyphenoxy]-2-trifluoromethylbenzonitrile
CID 11668937
4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-methoxyphenoxy]-3-trifluoromethylbenzoic Acid Methyl Ester
CID 25008509
2-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-methoxyphenoxy]-5-trifluoromethylbenzoic Acid Methyl Ester
CID 25008510
4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-methoxyphenoxy]-naphthalene-1-carbonitrile
CID 25009028
4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-methoxyphenoxy]-3-bromobenzonitrile
CID 25009030
(5Z)-5-[[4-(2-cyclohexylethoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836610
(5Z)-5-[[3-methoxy-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 162645193
5-(4-Benzyloxy-3-methoxy-benzylidene)-thiazolidine-2,4-dione
CID 1922265
4-(4-{[(5Z)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}-2-methoxyphenoxy)-3-(trifluoromethyl)benzonitrile
CID 78350426

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-5-(trifluoromethyl)benzonitrile (CID 25008680) is 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-5-(trifluoromethyl)benzonitrile is COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-5-(trifluoromethyl)benzonitrile?
The InChIKey is XQBANWONVASVTD-APSNUPSMSA-N. The full InChI is InChI=1S/C19H11F3N2O4S/c1-27-15-6-10(7-16-17(25)24-18(26)29-16)2-4-14(15)28-13-5-3-12(19(20,21)22)8-11(13)9-23/h2-8H,1H3,(H,24,25,26)/b16-7-.
What are the key properties of 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-5-(trifluoromethyl)benzonitrile?
2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-5-(trifluoromethyl)benzonitrile has a molecular weight of 420.37 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 25008680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).