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

C27H23N3O2S — CID 5142449

IUPACN-benzyl-2-[5-benzyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
SMILESCc1ccc(N2C(=O)C(Cc3ccccc3)SC2=C(C#N)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C27H23N3O2S/c1-19-12-14-22(15-13-19)30-26(32)24(16-20-8-4-2-5-9-20)33-27(30)23(17-28)25(31)29-18-21-10-6-3-7-11-21/h2-15,24H,16,18H2,1H3,(H,29,31)
InChIKeyRHWCXSZLXFENSY-UHFFFAOYSA-N
MW453.57 g/mol
LogP4.74
Rot. Bonds6

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

N-benzyl-2-[5-benzyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide (PubChem CID 5142449) has the molecular formula C27H23N3O2S and a molecular weight of 453.57 g/mol. Its IUPAC name is N-benzyl-2-[5-benzyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide.

Molecular Properties

Compound NameN-benzyl-2-[5-benzyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
PubChem CID5142449
Molecular FormulaC27H23N3O2S
Molecular Weight453.57 g/mol
Exact Mass453.15
IUPAC NameN-benzyl-2-[5-benzyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
SMILESCc1ccc(N2C(=O)C(Cc3ccccc3)SC2=C(C#N)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C27H23N3O2S/c1-19-12-14-22(15-13-19)30-26(32)24(16-20-8-4-2-5-9-20)33-27(30)23(17-28)25(31)29-18-21-10-6-3-7-11-21/h2-15,24H,16,18H2,1H3,(H,29,31)
InChIKeyRHWCXSZLXFENSY-UHFFFAOYSA-N
XLogP4.74
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 54.74
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-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 6302500
N-benzyl-2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 5142451
N-benzyl-2-[5-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 4101839
(2Z)-N-benzyl-2-[5-benzyl-3-(4-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 6011071
(2Z)-N-benzyl-2-[(5S)-3-(4-bromophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 5449082
(2Z)-N-benzyl-2-cyano-2-[3-(4-ethylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 18875001
N-benzyl-2-[5-[(4-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 3812004
(2Z)-N-benzyl-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3,4-dimethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 18875103
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-[(5S)-5-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 2240455
(2E)-N-benzyl-2-[3-(4-bromophenyl)-5-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 6914854

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[5-benzyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
The IUPAC name of N-benzyl-2-[5-benzyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide (CID 5142449) is N-benzyl-2-[5-benzyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide.
What is the SMILES notation for N-benzyl-2-[5-benzyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
The canonical SMILES for N-benzyl-2-[5-benzyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide is Cc1ccc(N2C(=O)C(Cc3ccccc3)SC2=C(C#N)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-2-[5-benzyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
The InChIKey is RHWCXSZLXFENSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O2S/c1-19-12-14-22(15-13-19)30-26(32)24(16-20-8-4-2-5-9-20)33-27(30)23(17-28)25(31)29-18-21-10-6-3-7-11-21/h2-15,24H,16,18H2,1H3,(H,29,31).
What are the key properties of N-benzyl-2-[5-benzyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
N-benzyl-2-[5-benzyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide has a molecular weight of 453.57 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[5-benzyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide is sourced from PubChem (CID 5142449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).