ethyl 2-(5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate

C21H18N2O3S — CID 3708694

IUPACethyl 2-(5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate
SMILESCCOC(=O)C(C#N)=C1SC(Cc2ccccc2)C(=O)N1c1ccccc1
InChIInChI=1S/C21H18N2O3S/c1-2-26-21(25)17(14-22)20-23(16-11-7-4-8-12-16)19(24)18(27-20)13-15-9-5-3-6-10-15/h3-12,18H,2,13H2,1H3
InChIKeyZBWNUQXRRTXLDD-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.68
Rot. Bonds5

About ethyl 2-(5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate

ethyl 2-(5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate (PubChem CID 3708694) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is ethyl 2-(5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate.

Molecular Properties

Compound Nameethyl 2-(5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate
PubChem CID3708694
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Nameethyl 2-(5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate
SMILESCCOC(=O)C(C#N)=C1SC(Cc2ccccc2)C(=O)N1c1ccccc1
InChIInChI=1S/C21H18N2O3S/c1-2-26-21(25)17(14-22)20-23(16-11-7-4-8-12-16)19(24)18(27-20)13-15-9-5-3-6-10-15/h3-12,18H,2,13H2,1H3
InChIKeyZBWNUQXRRTXLDD-UHFFFAOYSA-N
XLogP3.68
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-bromophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
CID 98158247
ethyl 2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 3626055
ethyl 2-cyano-2-[3-(4-methylphenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 3626054
ethyl (2E)-2-cyano-2-[5-ethyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 665433
2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-methylacetamide
CID 3699720
(2Z)-2-[5-benzyl-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
CID 18875527
(2Z)-2-(5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyano-N-(4-methoxyphenyl)acetamide
CID 6288758
ethyl 4-[[2-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate
CID 3695446
N-benzyl-2-[5-benzyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 5142449
(2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
CID 6914825
ethyl 2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 3626060
ethyl 4-[[(2Z,5R)-2-[1-cyano-2-(4-methoxyanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate
CID 98148520

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate?
The IUPAC name of ethyl 2-(5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate (CID 3708694) is ethyl 2-(5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate.
What is the SMILES notation for ethyl 2-(5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate?
The canonical SMILES for ethyl 2-(5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate is CCOC(=O)C(C#N)=C1SC(Cc2ccccc2)C(=O)N1c1ccccc1.
What is the InChIKey of ethyl 2-(5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate?
The InChIKey is ZBWNUQXRRTXLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-2-26-21(25)17(14-22)20-23(16-11-7-4-8-12-16)19(24)18(27-20)13-15-9-5-3-6-10-15/h3-12,18H,2,13H2,1H3.
What are the key properties of ethyl 2-(5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate?
ethyl 2-(5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate has a molecular weight of 378.45 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate is sourced from PubChem (CID 3708694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).