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

C19H11F3N2O3S — CID 51050930

IUPAC4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylphenoxy]-2-(trifluoromethyl)benzonitrile
SMILESCc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C19H11F3N2O3S/c1-10-6-11(7-16-17(25)24-18(26)28-16)2-5-15(10)27-13-4-3-12(9-23)14(8-13)19(20,21)22/h2-8H,1H3,(H,24,25,26)/b16-7-
InChIKeySYOCFVXSOGJJLT-APSNUPSMSA-N
MW404.37 g/mol
LogP5.00
Rot. Bonds3

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

4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylphenoxy]-2-(trifluoromethyl)benzonitrile (PubChem CID 51050930) has the molecular formula C19H11F3N2O3S and a molecular weight of 404.37 g/mol. Its IUPAC name is 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylphenoxy]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylphenoxy]-2-(trifluoromethyl)benzonitrile
PubChem CID51050930
Molecular FormulaC19H11F3N2O3S
Molecular Weight404.37 g/mol
Exact Mass404.04
IUPAC Name4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylphenoxy]-2-(trifluoromethyl)benzonitrile
SMILESCc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C19H11F3N2O3S/c1-10-6-11(7-16-17(25)24-18(26)28-16)2-5-15(10)27-13-4-3-12(9-23)14(8-13)19(20,21)22/h2-8H,1H3,(H,24,25,26)/b16-7-
InChIKeySYOCFVXSOGJJLT-APSNUPSMSA-N
XLogP5.00
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.37
LogP ≤ 55.00
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

4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile
CID 73048328
4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dimethoxyphenoxy]-2-(trifluoromethyl)benzonitrile
CID 51051024
4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxy-2-(trifluoromethyl)benzonitrile
CID 75607234
4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzene-1,2-dicarbonitrile
CID 51051232
5-[[3-methoxy-4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 73026655
4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile
CID 25008507
5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 54114505
5-[[3-methyl-4-[5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 85051232
2-amino-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylphenoxy]phenyl]propanoic acid
CID 10453469
(5E)-5-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]-3-fluorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87380959
(5Z)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58591643
4-(4-formylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 51051320

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylphenoxy]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylphenoxy]-2-(trifluoromethyl)benzonitrile (CID 51050930) is 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylphenoxy]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylphenoxy]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylphenoxy]-2-(trifluoromethyl)benzonitrile is Cc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylphenoxy]-2-(trifluoromethyl)benzonitrile?
The InChIKey is SYOCFVXSOGJJLT-APSNUPSMSA-N. The full InChI is InChI=1S/C19H11F3N2O3S/c1-10-6-11(7-16-17(25)24-18(26)28-16)2-5-15(10)27-13-4-3-12(9-23)14(8-13)19(20,21)22/h2-8H,1H3,(H,24,25,26)/b16-7-.
What are the key properties of 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylphenoxy]-2-(trifluoromethyl)benzonitrile?
4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylphenoxy]-2-(trifluoromethyl)benzonitrile has a molecular weight of 404.37 g/mol, XLogP of 5.00, 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-methylphenoxy]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 51050930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).