2-(5-benzylidene-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyano-N-(4-ethoxyphenyl)acetamide

C27H21N3O3S — CID 3816595

IUPAC2-(5-benzylidene-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyano-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)C(C#N)=c2sc(=Cc3ccccc3)c(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C27H21N3O3S/c1-2-33-22-15-13-20(14-16-22)29-25(31)23(18-28)27-30(21-11-7-4-8-12-21)26(32)24(34-27)17-19-9-5-3-6-10-19/h3-17H,2H2,1H3,(H,29,31)
InChIKeyMMMPRQSWTUTKLE-UHFFFAOYSA-N
MW467.55 g/mol
LogP3.44
Rot. Bonds6

About 2-(5-benzylidene-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyano-N-(4-ethoxyphenyl)acetamide

2-(5-benzylidene-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyano-N-(4-ethoxyphenyl)acetamide (PubChem CID 3816595) has the molecular formula C27H21N3O3S and a molecular weight of 467.55 g/mol. Its IUPAC name is 2-(5-benzylidene-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyano-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(5-benzylidene-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyano-N-(4-ethoxyphenyl)acetamide
PubChem CID3816595
Molecular FormulaC27H21N3O3S
Molecular Weight467.55 g/mol
Exact Mass467.13
IUPAC Name2-(5-benzylidene-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyano-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)C(C#N)=c2sc(=Cc3ccccc3)c(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C27H21N3O3S/c1-2-33-22-15-13-20(14-16-22)29-25(31)23(18-28)27-30(21-11-7-4-8-12-21)26(32)24(34-27)17-19-9-5-3-6-10-19/h3-17H,2H2,1H3,(H,29,31)
InChIKeyMMMPRQSWTUTKLE-UHFFFAOYSA-N
XLogP3.44
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-chlorophenyl)-2-cyano-2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 4209516
(2Z)-2-cyano-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
CID 56969722
(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
(2Z)-2-[(5Z)-5-benzylidene-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-chlorophenyl)-2-cyanoacetamide
CID 56969930
methyl 4-[[2-(1-cyano-2-oxo-2-phenylethylidene)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 5107677
(2Z)-2-cyano-N-(4-ethoxyphenyl)-2-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 6389934
2-cyano-N-(4-ethoxyphenyl)-2-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 4919185
(2Z)-2-cyano-2-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(3-methoxyphenyl)acetamide
CID 2019956
(2Z)-2-cyano-2-[(5E)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-methylacetamide
CID 2009079
(2Z)-2-cyano-2-[(5Z)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-methylacetamide
CID 2009080
2-cyano-2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-fluorophenyl)acetamide
CID 3846846
2-[5-[(2-chlorophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
CID 3542035

Frequently Asked Questions

What is the IUPAC name of 2-(5-benzylidene-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyano-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-(5-benzylidene-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyano-N-(4-ethoxyphenyl)acetamide (CID 3816595) is 2-(5-benzylidene-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyano-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-(5-benzylidene-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyano-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-(5-benzylidene-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyano-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)C(C#N)=c2sc(=Cc3ccccc3)c(=O)n2-c2ccccc2)cc1.
What is the InChIKey of 2-(5-benzylidene-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyano-N-(4-ethoxyphenyl)acetamide?
The InChIKey is MMMPRQSWTUTKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O3S/c1-2-33-22-15-13-20(14-16-22)29-25(31)23(18-28)27-30(21-11-7-4-8-12-21)26(32)24(34-27)17-19-9-5-3-6-10-19/h3-17H,2H2,1H3,(H,29,31).
What are the key properties of 2-(5-benzylidene-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyano-N-(4-ethoxyphenyl)acetamide?
2-(5-benzylidene-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyano-N-(4-ethoxyphenyl)acetamide has a molecular weight of 467.55 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzylidene-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyano-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 3816595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).