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

C21H13Cl2N3OS — CID 3546432

IUPAC2-[5-[(3,4-dichlorophenyl)methylidene]-3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESCc1ccc(C)c(-n2c(=C(C#N)C#N)sc(=Cc3ccc(Cl)c(Cl)c3)c2=O)c1
InChIInChI=1S/C21H13Cl2N3OS/c1-12-3-4-13(2)18(7-12)26-20(27)19(28-21(26)15(10-24)11-25)9-14-5-6-16(22)17(23)8-14/h3-9H,1-2H3
InChIKeyDCQUBMXHGYKZDS-UHFFFAOYSA-N
MW426.33 g/mol
LogP3.85
Rot. Bonds2

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

2-[5-[(3,4-dichlorophenyl)methylidene]-3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (PubChem CID 3546432) has the molecular formula C21H13Cl2N3OS and a molecular weight of 426.33 g/mol. Its IUPAC name is 2-[5-[(3,4-dichlorophenyl)methylidene]-3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[5-[(3,4-dichlorophenyl)methylidene]-3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
PubChem CID3546432
Molecular FormulaC21H13Cl2N3OS
Molecular Weight426.33 g/mol
Exact Mass425.02
IUPAC Name2-[5-[(3,4-dichlorophenyl)methylidene]-3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESCc1ccc(C)c(-n2c(=C(C#N)C#N)sc(=Cc3ccc(Cl)c(Cl)c3)c2=O)c1
InChIInChI=1S/C21H13Cl2N3OS/c1-12-3-4-13(2)18(7-12)26-20(27)19(28-21(26)15(10-24)11-25)9-14-5-6-16(22)17(23)8-14/h3-9H,1-2H3
InChIKeyDCQUBMXHGYKZDS-UHFFFAOYSA-N
XLogP3.85
TPSA69.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 2479579
2-[(5Z)-3-(2,5-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8652910
2-[(5Z)-3-(3-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8652801
2-[5-[(3,4-dichlorophenyl)methylidene]-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 4599220
2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 9394180
2-[(5E)-5-benzylidene-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 18074846
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-[(5E)-3-(3-chloro-2-methylphenyl)-5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8652798
2-[(5Z)-3-(3-fluoro-4-methylphenyl)-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8862169
(2E)-2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-3-(3-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile
CID 2401731
2-[(5Z)-3-(3-chloro-2-methylphenyl)-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8652803

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3,4-dichlorophenyl)methylidene]-3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[5-[(3,4-dichlorophenyl)methylidene]-3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (CID 3546432) is 2-[5-[(3,4-dichlorophenyl)methylidene]-3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[5-[(3,4-dichlorophenyl)methylidene]-3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[5-[(3,4-dichlorophenyl)methylidene]-3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is Cc1ccc(C)c(-n2c(=C(C#N)C#N)sc(=Cc3ccc(Cl)c(Cl)c3)c2=O)c1.
What is the InChIKey of 2-[5-[(3,4-dichlorophenyl)methylidene]-3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The InChIKey is DCQUBMXHGYKZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N3OS/c1-12-3-4-13(2)18(7-12)26-20(27)19(28-21(26)15(10-24)11-25)9-14-5-6-16(22)17(23)8-14/h3-9H,1-2H3.
What are the key properties of 2-[5-[(3,4-dichlorophenyl)methylidene]-3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
2-[5-[(3,4-dichlorophenyl)methylidene]-3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile has a molecular weight of 426.33 g/mol, XLogP of 3.85, 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]-3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 3546432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).