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

C21H18FN3O2S — CID 3710891

IUPAC2-cyano-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide
SMILESCC1SC(=C(C#N)C(=O)NCCc2ccccc2)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C21H18FN3O2S/c1-14-20(27)25(17-9-7-16(22)8-10-17)21(28-14)18(13-23)19(26)24-12-11-15-5-3-2-4-6-15/h2-10,14H,11-12H2,1H3,(H,24,26)
InChIKeyILWZOZIUBKAEMX-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.39
Rot. Bonds5

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

2-cyano-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide (PubChem CID 3710891) has the molecular formula C21H18FN3O2S and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-cyano-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-cyano-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide
PubChem CID3710891
Molecular FormulaC21H18FN3O2S
Molecular Weight395.46 g/mol
Exact Mass395.11
IUPAC Name2-cyano-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide
SMILESCC1SC(=C(C#N)C(=O)NCCc2ccccc2)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C21H18FN3O2S/c1-14-20(27)25(17-9-7-16(22)8-10-17)21(28-14)18(13-23)19(26)24-12-11-15-5-3-2-4-6-15/h2-10,14H,11-12H2,1H3,(H,24,26)
InChIKeyILWZOZIUBKAEMX-UHFFFAOYSA-N
XLogP3.39
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.39
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-[(5S)-3-(4-bromophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide
CID 41027318
(2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide
CID 6914863
(2Z)-2-cyano-2-[(5S)-3-(4-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
CID 25371432
(2E)-2-[(5S)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide
CID 41066928
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
(2Z)-N-benzyl-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 6302500
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
(2Z)-2-cyano-2-[5-methyl-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
CID 18875479
(2Z)-2-cyano-2-[3-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
CID 18875502

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-cyano-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide (CID 3710891) is 2-cyano-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-cyano-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-cyano-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide is CC1SC(=C(C#N)C(=O)NCCc2ccccc2)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of 2-cyano-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide?
The InChIKey is ILWZOZIUBKAEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2S/c1-14-20(27)25(17-9-7-16(22)8-10-17)21(28-14)18(13-23)19(26)24-12-11-15-5-3-2-4-6-15/h2-10,14H,11-12H2,1H3,(H,24,26).
What are the key properties of 2-cyano-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide?
2-cyano-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide has a molecular weight of 395.46 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 3710891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).