2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-methylacetamide

C22H21N3O2S — CID 3699720

IUPAC2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-methylacetamide
SMILESCCc1ccc(CC2SC(=C(C#N)C(=O)NC)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C22H21N3O2S/c1-3-15-9-11-16(12-10-15)13-19-21(27)25(17-7-5-4-6-8-17)22(28-19)18(14-23)20(26)24-2/h4-12,19H,3,13H2,1-2H3,(H,24,26)
InChIKeyJQCSCSXQNOAYBI-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.42
Rot. Bonds5

About 2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-methylacetamide

2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-methylacetamide (PubChem CID 3699720) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-methylacetamide.

Molecular Properties

Compound Name2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-methylacetamide
PubChem CID3699720
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-methylacetamide
SMILESCCc1ccc(CC2SC(=C(C#N)C(=O)NC)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C22H21N3O2S/c1-3-15-9-11-16(12-10-15)13-19-21(27)25(17-7-5-4-6-8-17)22(28-19)18(14-23)20(26)24-2/h4-12,19H,3,13H2,1-2H3,(H,24,26)
InChIKeyJQCSCSXQNOAYBI-UHFFFAOYSA-N
XLogP3.42
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
CID 6914825
(2Z)-2-cyano-2-[3-(4-ethylphenyl)-5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide
CID 18875692
2-[5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
CID 4516864
(2Z)-2-[(5S)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
CID 1177729
(2Z)-2-cyano-2-[3-(4-ethylphenyl)-5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide
CID 18875118
(2Z)-N-(2-chlorophenyl)-2-cyano-2-[(5S)-5-[(4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 40995219
(2Z)-2-(5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyano-N-(4-methoxyphenyl)acetamide
CID 6288758
(2Z)-2-[5-[(4-chlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
CID 18874964
(2E)-2-[(5S)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide
CID 41066928
(2Z)-N-benzyl-2-cyano-2-[3-(4-ethylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 18875001
ethyl 4-[[2-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate
CID 3695446
2-[5-[(4-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-fluorophenyl)acetamide
CID 3427064

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-methylacetamide?
The IUPAC name of 2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-methylacetamide (CID 3699720) is 2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-methylacetamide.
What is the SMILES notation for 2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-methylacetamide?
The canonical SMILES for 2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-methylacetamide is CCc1ccc(CC2SC(=C(C#N)C(=O)NC)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of 2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-methylacetamide?
The InChIKey is JQCSCSXQNOAYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-3-15-9-11-16(12-10-15)13-19-21(27)25(17-7-5-4-6-8-17)22(28-19)18(14-23)20(26)24-2/h4-12,19H,3,13H2,1-2H3,(H,24,26).
What are the key properties of 2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-methylacetamide?
2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-methylacetamide has a molecular weight of 391.50 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-methylacetamide is sourced from PubChem (CID 3699720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).