2-[5-[(3,4-dichlorophenyl)methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]propanedinitrile

C20H8Cl2F3N3OS — CID 4599220

IUPAC2-[5-[(3,4-dichlorophenyl)methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1sc(=Cc2ccc(Cl)c(Cl)c2)c(=O)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C20H8Cl2F3N3OS/c21-14-6-5-11(7-15(14)22)8-17-18(29)28(19(30-17)12(9-26)10-27)16-4-2-1-3-13(16)20(23,24)25/h1-8H
InChIKeyFZHHAXIPIRNPFV-UHFFFAOYSA-N
MW466.27 g/mol
LogP4.25
Rot. Bonds2

About 2-[5-[(3,4-dichlorophenyl)methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]propanedinitrile

2-[5-[(3,4-dichlorophenyl)methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]propanedinitrile (PubChem CID 4599220) has the molecular formula C20H8Cl2F3N3OS and a molecular weight of 466.27 g/mol. Its IUPAC name is 2-[5-[(3,4-dichlorophenyl)methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[5-[(3,4-dichlorophenyl)methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]propanedinitrile
PubChem CID4599220
Molecular FormulaC20H8Cl2F3N3OS
Molecular Weight466.27 g/mol
Exact Mass464.97
IUPAC Name2-[5-[(3,4-dichlorophenyl)methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1sc(=Cc2ccc(Cl)c(Cl)c2)c(=O)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C20H8Cl2F3N3OS/c21-14-6-5-11(7-15(14)22)8-17-18(29)28(19(30-17)12(9-26)10-27)16-4-2-1-3-13(16)20(23,24)25/h1-8H
InChIKeyFZHHAXIPIRNPFV-UHFFFAOYSA-N
XLogP4.25
TPSA69.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.27
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[(3,4-dichlorophenyl)methylidene]-3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 3546432
2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 2479579
2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 9394180
2-[(5Z)-3-(3-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8652801
2-[(5E)-5-benzylidene-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 18074846
2-[(5Z)-5-benzylidene-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 86775998
2-[(5E)-3-(3-chloro-2-methylphenyl)-5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8652798
2-[5-[(2,3-dichlorophenyl)methylidene]-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 3449458
2-[(5Z)-3-(3-chloro-2-methylphenyl)-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8652803
2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8652974
(2E)-2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
CID 98391727
2-[(5E)-3-(3-chlorophenyl)-5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8653160

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3,4-dichlorophenyl)methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[5-[(3,4-dichlorophenyl)methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]propanedinitrile (CID 4599220) is 2-[5-[(3,4-dichlorophenyl)methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[5-[(3,4-dichlorophenyl)methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[5-[(3,4-dichlorophenyl)methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]propanedinitrile is N#CC(C#N)=c1sc(=Cc2ccc(Cl)c(Cl)c2)c(=O)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[5-[(3,4-dichlorophenyl)methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]propanedinitrile?
The InChIKey is FZHHAXIPIRNPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8Cl2F3N3OS/c21-14-6-5-11(7-15(14)22)8-17-18(29)28(19(30-17)12(9-26)10-27)16-4-2-1-3-13(16)20(23,24)25/h1-8H.
What are the key properties of 2-[5-[(3,4-dichlorophenyl)methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]propanedinitrile?
2-[5-[(3,4-dichlorophenyl)methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]propanedinitrile has a molecular weight of 466.27 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3,4-dichlorophenyl)methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 4599220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).