2-[(5E)-3-(4-ethoxyphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile

C20H15N3O2S2 — CID 8653304

IUPAC2-[(5E)-3-(4-ethoxyphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESCCOc1ccc(-n2c(=C(C#N)C#N)s/c(=C/c3sccc3C)c2=O)cc1
InChIInChI=1S/C20H15N3O2S2/c1-3-25-16-6-4-15(5-7-16)23-19(24)18(10-17-13(2)8-9-26-17)27-20(23)14(11-21)12-22/h4-10H,3H2,1-2H3/b18-10+
InChIKeyNKNNTSWHFUFESD-VCHYOVAHSA-N
MW393.49 g/mol
LogP2.69
Rot. Bonds4

About 2-[(5E)-3-(4-ethoxyphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile

2-[(5E)-3-(4-ethoxyphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (PubChem CID 8653304) has the molecular formula C20H15N3O2S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[(5E)-3-(4-ethoxyphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5E)-3-(4-ethoxyphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
PubChem CID8653304
Molecular FormulaC20H15N3O2S2
Molecular Weight393.49 g/mol
Exact Mass393.06
IUPAC Name2-[(5E)-3-(4-ethoxyphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESCCOc1ccc(-n2c(=C(C#N)C#N)s/c(=C/c3sccc3C)c2=O)cc1
InChIInChI=1S/C20H15N3O2S2/c1-3-25-16-6-4-15(5-7-16)23-19(24)18(10-17-13(2)8-9-26-17)27-20(23)14(11-21)12-22/h4-10H,3H2,1-2H3/b18-10+
InChIKeyNKNNTSWHFUFESD-VCHYOVAHSA-N
XLogP2.69
TPSA78.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5Z)-3-(2,4-difluorophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8653473
2-[(5E)-3-(4-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8653272
2-[(5Z)-3-(3,4-dimethylphenyl)-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8653517
methyl 4-[[2-(1-cyano-2-oxo-2-phenylethylidene)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 5107677
N-(2-chlorophenyl)-2-cyano-2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 4209516
2-(5-benzylidene-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyano-N-(4-ethoxyphenyl)acetamide
CID 3816595
2-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8652961
(2Z)-2-cyano-2-[(5E)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-[(1R)-1-phenylethyl]acetamide
CID 26568814
2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8652974
2-[(5Z)-5-[(2-ethylpyrazol-3-yl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 99819207
2-[(5Z)-3-(3-chlorophenyl)-5-[(2,5-dimethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8653182
2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8653117

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-3-(4-ethoxyphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(5E)-3-(4-ethoxyphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (CID 8653304) is 2-[(5E)-3-(4-ethoxyphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(5E)-3-(4-ethoxyphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(5E)-3-(4-ethoxyphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is CCOc1ccc(-n2c(=C(C#N)C#N)s/c(=C/c3sccc3C)c2=O)cc1.
What is the InChIKey of 2-[(5E)-3-(4-ethoxyphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The InChIKey is NKNNTSWHFUFESD-VCHYOVAHSA-N. The full InChI is InChI=1S/C20H15N3O2S2/c1-3-25-16-6-4-15(5-7-16)23-19(24)18(10-17-13(2)8-9-26-17)27-20(23)14(11-21)12-22/h4-10H,3H2,1-2H3/b18-10+.
What are the key properties of 2-[(5E)-3-(4-ethoxyphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
2-[(5E)-3-(4-ethoxyphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile has a molecular weight of 393.49 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-3-(4-ethoxyphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 8653304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).