2-cyano-N-[4-(dimethylamino)phenyl]-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)acetamide

C20H18N4O2S — CID 170995263

IUPAC2-cyano-N-[4-(dimethylamino)phenyl]-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)acetamide
SMILESCN(C)c1ccc(NC(=O)C(C#N)=C2SCC(=O)N2c2ccccc2)cc1
InChIInChI=1S/C20H18N4O2S/c1-23(2)15-10-8-14(9-11-15)22-19(26)17(12-21)20-24(18(25)13-27-20)16-6-4-3-5-7-16/h3-11H,13H2,1-2H3,(H,22,26)
InChIKeyDOBAGMOLWNCQGN-UHFFFAOYSA-N
MW378.46 g/mol
LogP3.21
Rot. Bonds4

About 2-cyano-N-[4-(dimethylamino)phenyl]-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)acetamide

2-cyano-N-[4-(dimethylamino)phenyl]-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)acetamide (PubChem CID 170995263) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 2-cyano-N-[4-(dimethylamino)phenyl]-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)acetamide.

Molecular Properties

Compound Name2-cyano-N-[4-(dimethylamino)phenyl]-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)acetamide
PubChem CID170995263
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name2-cyano-N-[4-(dimethylamino)phenyl]-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)acetamide
SMILESCN(C)c1ccc(NC(=O)C(C#N)=C2SCC(=O)N2c2ccccc2)cc1
InChIInChI=1S/C20H18N4O2S/c1-23(2)15-10-8-14(9-11-15)22-19(26)17(12-21)20-24(18(25)13-27-20)16-6-4-3-5-7-16/h3-11H,13H2,1-2H3,(H,22,26)
InChIKeyDOBAGMOLWNCQGN-UHFFFAOYSA-N
XLogP3.21
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-cyano-N-(3,4-dichlorophenyl)-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)acetamide
CID 6229473
(2Z)-2-cyano-2-[4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide
CID 18875363
(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methoxyphenyl)acetamide
CID 18876006
2-anilino-N-[4-(dimethylamino)phenyl]-2-oxoethanimidoyl cyanide
CID 15500432
methyl (2Z)-2-cyano-2-[4-oxo-3-(4-phenoxyphenyl)-1,3-thiazolidin-2-ylidene]acetate
CID 144675323
(2E)-2-cyano-N-[3-cyano-4-(furan-2-yl)-5,6-dimethyl-2-pyridinyl]-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)acetamide
CID 139232350
methyl 2-[3-(3-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
CID 123189501
(2Z)-2-(5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyano-N-(4-methoxyphenyl)acetamide
CID 6288758
(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-[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
(2Z)-2-cyano-N-(4-methoxyphenyl)-2-(4-oxo-1,3-dithiolan-2-ylidene)acetamide
CID 11673932

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[4-(dimethylamino)phenyl]-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)acetamide?
The IUPAC name of 2-cyano-N-[4-(dimethylamino)phenyl]-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)acetamide (CID 170995263) is 2-cyano-N-[4-(dimethylamino)phenyl]-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)acetamide.
What is the SMILES notation for 2-cyano-N-[4-(dimethylamino)phenyl]-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)acetamide?
The canonical SMILES for 2-cyano-N-[4-(dimethylamino)phenyl]-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)acetamide is CN(C)c1ccc(NC(=O)C(C#N)=C2SCC(=O)N2c2ccccc2)cc1.
What is the InChIKey of 2-cyano-N-[4-(dimethylamino)phenyl]-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)acetamide?
The InChIKey is DOBAGMOLWNCQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-23(2)15-10-8-14(9-11-15)22-19(26)17(12-21)20-24(18(25)13-27-20)16-6-4-3-5-7-16/h3-11H,13H2,1-2H3,(H,22,26).
What are the key properties of 2-cyano-N-[4-(dimethylamino)phenyl]-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)acetamide?
2-cyano-N-[4-(dimethylamino)phenyl]-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)acetamide has a molecular weight of 378.46 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[4-(dimethylamino)phenyl]-2-(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)acetamide is sourced from PubChem (CID 170995263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).