(2E)-N-benzyl-2-[3-(4-bromophenyl)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide

C21H18BrN3O2S — CID 6914854

IUPAC(2E)-N-benzyl-2-[3-(4-bromophenyl)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
SMILESCCC1S/C(=C(\C#N)C(=O)NCc2ccccc2)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C21H18BrN3O2S/c1-2-18-20(27)25(16-10-8-15(22)9-11-16)21(28-18)17(12-23)19(26)24-13-14-6-4-3-5-7-14/h3-11,18H,2,13H2,1H3,(H,24,26)/b21-17+
InChIKeyUNUCMOGSPSZWTG-HEHNFIMWSA-N
MW456.37 g/mol
LogP4.36
Rot. Bonds5

About (2E)-N-benzyl-2-[3-(4-bromophenyl)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide

(2E)-N-benzyl-2-[3-(4-bromophenyl)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide (PubChem CID 6914854) has the molecular formula C21H18BrN3O2S and a molecular weight of 456.37 g/mol. Its IUPAC name is (2E)-N-benzyl-2-[3-(4-bromophenyl)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide.

Molecular Properties

Compound Name(2E)-N-benzyl-2-[3-(4-bromophenyl)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
PubChem CID6914854
Molecular FormulaC21H18BrN3O2S
Molecular Weight456.37 g/mol
Exact Mass455.03
IUPAC Name(2E)-N-benzyl-2-[3-(4-bromophenyl)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
SMILESCCC1S/C(=C(\C#N)C(=O)NCc2ccccc2)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C21H18BrN3O2S/c1-2-18-20(27)25(16-10-8-15(22)9-11-16)21(28-18)17(12-23)19(26)24-13-14-6-4-3-5-7-14/h3-11,18H,2,13H2,1H3,(H,24,26)/b21-17+
InChIKeyUNUCMOGSPSZWTG-HEHNFIMWSA-N
XLogP4.36
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 54.36
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

(2Z)-N-benzyl-2-cyano-2-[5-ethyl-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 18875044
(2Z)-N-benzyl-2-[(5S)-3-(4-bromophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 5449082
N-benzyl-2-[5-benzyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 5142449
(2Z)-N-benzyl-2-[5-benzyl-3-(4-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 6011071
(2Z)-2-[(5S)-5-benzyl-3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
CID 41271949
(2E)-2-cyano-2-[5-ethyl-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide
CID 6914863
N-benzyl-2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 5142451
(2Z)-N-benzyl-2-cyano-2-[3-(4-ethylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 18875001
(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
(2E)-2-[(5S)-3-(4-bromophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide
CID 41027318
N-benzyl-2-[5-[(4-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 3812004

Frequently Asked Questions

What is the IUPAC name of (2E)-N-benzyl-2-[3-(4-bromophenyl)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
The IUPAC name of (2E)-N-benzyl-2-[3-(4-bromophenyl)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide (CID 6914854) is (2E)-N-benzyl-2-[3-(4-bromophenyl)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide.
What is the SMILES notation for (2E)-N-benzyl-2-[3-(4-bromophenyl)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
The canonical SMILES for (2E)-N-benzyl-2-[3-(4-bromophenyl)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide is CCC1S/C(=C(\C#N)C(=O)NCc2ccccc2)N(c2ccc(Br)cc2)C1=O.
What is the InChIKey of (2E)-N-benzyl-2-[3-(4-bromophenyl)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
The InChIKey is UNUCMOGSPSZWTG-HEHNFIMWSA-N. The full InChI is InChI=1S/C21H18BrN3O2S/c1-2-18-20(27)25(16-10-8-15(22)9-11-16)21(28-18)17(12-23)19(26)24-13-14-6-4-3-5-7-14/h3-11,18H,2,13H2,1H3,(H,24,26)/b21-17+.
What are the key properties of (2E)-N-benzyl-2-[3-(4-bromophenyl)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
(2E)-N-benzyl-2-[3-(4-bromophenyl)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide has a molecular weight of 456.37 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-benzyl-2-[3-(4-bromophenyl)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide is sourced from PubChem (CID 6914854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).