(2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide

C22H20FN3O2S — CID 6914863

IUPAC(2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide
SMILESCCC1S/C(=C(\C#N)C(=O)NCCc2ccccc2)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C22H20FN3O2S/c1-2-19-21(28)26(17-10-8-16(23)9-11-17)22(29-19)18(14-24)20(27)25-13-12-15-6-4-3-5-7-15/h3-11,19H,2,12-13H2,1H3,(H,25,27)/b22-18+
InChIKeyNFEJPXDFKCSRDH-RELWKKBWSA-N
MW409.49 g/mol
LogP3.78
Rot. Bonds6

About (2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide

(2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide (PubChem CID 6914863) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is (2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name(2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide
PubChem CID6914863
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name(2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide
SMILESCCC1S/C(=C(\C#N)C(=O)NCCc2ccccc2)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C22H20FN3O2S/c1-2-19-21(28)26(17-10-8-16(23)9-11-17)22(29-19)18(14-24)20(27)25-13-12-15-6-4-3-5-7-15/h3-11,19H,2,12-13H2,1H3,(H,25,27)/b22-18+
InChIKeyNFEJPXDFKCSRDH-RELWKKBWSA-N
XLogP3.78
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.78
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

2-cyano-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide
CID 3710891
(2E)-2-[(5S)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide
CID 41066928
(2E)-N-benzyl-2-[3-(4-bromophenyl)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 6914854
2-[5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide
CID 4516865
(2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide
CID 98158226
(2E)-2-[(5S)-3-(4-bromophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide
CID 41027318
(2Z)-N-benzyl-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 6302500
(2Z)-N-benzyl-2-cyano-2-[5-ethyl-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 18875044
2-[5-[(3-chloro-4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide
CID 3326404
(2Z)-N-benzyl-2-[(5S)-5-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 2240455
(2Z)-2-cyano-2-[(5S)-3-(4-methylphenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide
CID 5449067
N-benzyl-2-[5-benzyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 5142449

Frequently Asked Questions

What is the IUPAC name of (2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide?
The IUPAC name of (2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide (CID 6914863) is (2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for (2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide?
The canonical SMILES for (2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide is CCC1S/C(=C(\C#N)C(=O)NCCc2ccccc2)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of (2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide?
The InChIKey is NFEJPXDFKCSRDH-RELWKKBWSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c1-2-19-21(28)26(17-10-8-16(23)9-11-17)22(29-19)18(14-24)20(27)25-13-12-15-6-4-3-5-7-15/h3-11,19H,2,12-13H2,1H3,(H,25,27)/b22-18+.
What are the key properties of (2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide?
(2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide has a molecular weight of 409.49 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 6914863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).