2-[(5E)-3-(3-chlorophenyl)-5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile

C20H9ClN4OS — CID 8653160

IUPAC2-[(5E)-3-(3-chlorophenyl)-5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1s/c(=C/c2ccc(C#N)cc2)c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C20H9ClN4OS/c21-16-2-1-3-17(9-16)25-19(26)18(27-20(25)15(11-23)12-24)8-13-4-6-14(10-22)7-5-13/h1-9H/b18-8+
InChIKeyRNBGLQDPYQHFQC-QGMBQPNBSA-N
MW388.84 g/mol
LogP2.45
Rot. Bonds2

About 2-[(5E)-3-(3-chlorophenyl)-5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile

2-[(5E)-3-(3-chlorophenyl)-5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (PubChem CID 8653160) has the molecular formula C20H9ClN4OS and a molecular weight of 388.84 g/mol. Its IUPAC name is 2-[(5E)-3-(3-chlorophenyl)-5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5E)-3-(3-chlorophenyl)-5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
PubChem CID8653160
Molecular FormulaC20H9ClN4OS
Molecular Weight388.84 g/mol
Exact Mass388.02
IUPAC Name2-[(5E)-3-(3-chlorophenyl)-5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1s/c(=C/c2ccc(C#N)cc2)c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C20H9ClN4OS/c21-16-2-1-3-17(9-16)25-19(26)18(27-20(25)15(11-23)12-24)8-13-4-6-14(10-22)7-5-13/h1-9H/b18-8+
InChIKeyRNBGLQDPYQHFQC-QGMBQPNBSA-N
XLogP2.45
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.84
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8652961
2-[(5E)-3-(3-chloro-2-methylphenyl)-5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8652798
2-[(5Z)-3-(3-chlorophenyl)-5-[(2,5-dimethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8653182
2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8652974
2-[5-[(2,3-dichlorophenyl)methylidene]-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 3449458
2-[(5E)-5-[(3,4-difluorophenyl)methylidene]-3-(3-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8863140
2-[(5Z)-3-(3,4-dimethylphenyl)-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8653517
4-[(Z)-[(2Z)-2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
CID 8653023
2-[(5Z)-3-(3-chloro-2-methylphenyl)-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8652803
2-[(5Z)-3-(3-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8652801
2-[(5Z)-3-(3-fluoro-4-methylphenyl)-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8862169
2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 9394180

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-3-(3-chlorophenyl)-5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(5E)-3-(3-chlorophenyl)-5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (CID 8653160) is 2-[(5E)-3-(3-chlorophenyl)-5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(5E)-3-(3-chlorophenyl)-5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(5E)-3-(3-chlorophenyl)-5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is N#CC(C#N)=c1s/c(=C/c2ccc(C#N)cc2)c(=O)n1-c1cccc(Cl)c1.
What is the InChIKey of 2-[(5E)-3-(3-chlorophenyl)-5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The InChIKey is RNBGLQDPYQHFQC-QGMBQPNBSA-N. The full InChI is InChI=1S/C20H9ClN4OS/c21-16-2-1-3-17(9-16)25-19(26)18(27-20(25)15(11-23)12-24)8-13-4-6-14(10-22)7-5-13/h1-9H/b18-8+.
What are the key properties of 2-[(5E)-3-(3-chlorophenyl)-5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
2-[(5E)-3-(3-chlorophenyl)-5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile has a molecular weight of 388.84 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-3-(3-chlorophenyl)-5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 8653160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).