5-[[3-methoxy-4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C18H11F3N2O6S — CID 73026655

IUPAC5-[[3-methoxy-4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(C=C2SC(=O)NC2=O)ccc1Oc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C18H11F3N2O6S/c1-28-14-6-9(7-15-16(24)22-17(25)30-15)2-5-13(14)29-10-3-4-12(23(26)27)11(8-10)18(19,20)21/h2-8H,1H3,(H,22,24,25)
InChIKeyZRKIDFSLYHMIMN-UHFFFAOYSA-N
MW440.36 g/mol
LogP4.74
Rot. Bonds5

About 5-[[3-methoxy-4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[3-methoxy-4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 73026655) has the molecular formula C18H11F3N2O6S and a molecular weight of 440.36 g/mol. Its IUPAC name is 5-[[3-methoxy-4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[3-methoxy-4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID73026655
Molecular FormulaC18H11F3N2O6S
Molecular Weight440.36 g/mol
Exact Mass440.03
IUPAC Name5-[[3-methoxy-4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(C=C2SC(=O)NC2=O)ccc1Oc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C18H11F3N2O6S/c1-28-14-6-9(7-15-16(24)22-17(25)30-15)2-5-13(14)29-10-3-4-12(23(26)27)11(8-10)18(19,20)21/h2-8H,1H3,(H,22,24,25)
InChIKeyZRKIDFSLYHMIMN-UHFFFAOYSA-N
XLogP4.74
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile
CID 73048328
(5Z)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58591643
4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzene-1,2-dicarbonitrile
CID 51051232
4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dimethoxyphenoxy]-2-(trifluoromethyl)benzonitrile
CID 51051024
methyl 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-nitrobenzoate
CID 11582785
4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylphenoxy]-2-(trifluoromethyl)benzonitrile
CID 51050930
(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6524395
5-[(3-fluoro-4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 71378270
5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4580566
[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate
CID 50871142
5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 54114505
(2S)-2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]phenyl]propanoic acid
CID 143281966

Frequently Asked Questions

What is the IUPAC name of 5-[[3-methoxy-4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[3-methoxy-4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 73026655) is 5-[[3-methoxy-4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[3-methoxy-4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[3-methoxy-4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(C=C2SC(=O)NC2=O)ccc1Oc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 5-[[3-methoxy-4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is ZRKIDFSLYHMIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O6S/c1-28-14-6-9(7-15-16(24)22-17(25)30-15)2-5-13(14)29-10-3-4-12(23(26)27)11(8-10)18(19,20)21/h2-8H,1H3,(H,22,24,25).
What are the key properties of 5-[[3-methoxy-4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[3-methoxy-4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 440.36 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-methoxy-4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 73026655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).