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

C21H14ClN3OS — CID 8653182

IUPAC2-[(5Z)-3-(3-chlorophenyl)-5-[(2,5-dimethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESCc1ccc(C)c(/C=c2\sc(=C(C#N)C#N)n(-c3cccc(Cl)c3)c2=O)c1
InChIInChI=1S/C21H14ClN3OS/c1-13-6-7-14(2)15(8-13)9-19-20(26)25(18-5-3-4-17(22)10-18)21(27-19)16(11-23)12-24/h3-10H,1-2H3/b19-9-
InChIKeyKETBWZFCIRAGST-OCKHKDLRSA-N
MW391.88 g/mol
LogP3.20
Rot. Bonds2

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

2-[(5Z)-3-(3-chlorophenyl)-5-[(2,5-dimethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (PubChem CID 8653182) has the molecular formula C21H14ClN3OS and a molecular weight of 391.88 g/mol. Its IUPAC name is 2-[(5Z)-3-(3-chlorophenyl)-5-[(2,5-dimethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5Z)-3-(3-chlorophenyl)-5-[(2,5-dimethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
PubChem CID8653182
Molecular FormulaC21H14ClN3OS
Molecular Weight391.88 g/mol
Exact Mass391.05
IUPAC Name2-[(5Z)-3-(3-chlorophenyl)-5-[(2,5-dimethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESCc1ccc(C)c(/C=c2\sc(=C(C#N)C#N)n(-c3cccc(Cl)c3)c2=O)c1
InChIInChI=1S/C21H14ClN3OS/c1-13-6-7-14(2)15(8-13)9-19-20(26)25(18-5-3-4-17(22)10-18)21(27-19)16(11-23)12-24/h3-10H,1-2H3/b19-9-
InChIKeyKETBWZFCIRAGST-OCKHKDLRSA-N
XLogP3.20
TPSA69.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5E)-3-(3-chlorophenyl)-5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8653160
2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8652974
2-[(5Z)-3-(3-fluoro-4-methylphenyl)-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8862169
2-[5-[(3,4-dichlorophenyl)methylidene]-3-(2,5-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 3546432
2-[(5Z)-3-(2,5-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8652910
2-[5-[(2,3-dichlorophenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 4282808
2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 2479579
2-[5-[(2,3-dichlorophenyl)methylidene]-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 3449458
2-[(5E)-5-[(2,4-difluorophenyl)methylidene]-3-(3-fluoro-4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8863174
2-[(5Z)-3-(3-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8652801
2-[(5Z)-3-(3,4-dimethylphenyl)-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8653517
(2E)-2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-3-(3-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanenitrile
CID 2401731

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-3-(3-chlorophenyl)-5-[(2,5-dimethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(5Z)-3-(3-chlorophenyl)-5-[(2,5-dimethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (CID 8653182) is 2-[(5Z)-3-(3-chlorophenyl)-5-[(2,5-dimethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(5Z)-3-(3-chlorophenyl)-5-[(2,5-dimethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(5Z)-3-(3-chlorophenyl)-5-[(2,5-dimethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is Cc1ccc(C)c(/C=c2\sc(=C(C#N)C#N)n(-c3cccc(Cl)c3)c2=O)c1.
What is the InChIKey of 2-[(5Z)-3-(3-chlorophenyl)-5-[(2,5-dimethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The InChIKey is KETBWZFCIRAGST-OCKHKDLRSA-N. The full InChI is InChI=1S/C21H14ClN3OS/c1-13-6-7-14(2)15(8-13)9-19-20(26)25(18-5-3-4-17(22)10-18)21(27-19)16(11-23)12-24/h3-10H,1-2H3/b19-9-.
What are the key properties of 2-[(5Z)-3-(3-chlorophenyl)-5-[(2,5-dimethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
2-[(5Z)-3-(3-chlorophenyl)-5-[(2,5-dimethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile has a molecular weight of 391.88 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-3-(3-chlorophenyl)-5-[(2,5-dimethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 8653182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).