2-cyano-2-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-phenylacetamide

C25H16N4O4S — CID 1423936

IUPAC2-cyano-2-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
SMILESN#CC(C(=O)Nc1ccccc1)=c1sc(=Cc2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1
InChIInChI=1S/C25H16N4O4S/c26-16-21(23(30)27-18-9-3-1-4-10-18)25-28(19-11-5-2-6-12-19)24(31)22(34-25)15-17-8-7-13-20(14-17)29(32)33/h1-15H,(H,27,30)
InChIKeyCFHQBHPAJUAEAX-UHFFFAOYSA-N
MW468.49 g/mol
LogP2.95
Rot. Bonds5

About 2-cyano-2-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-phenylacetamide

2-cyano-2-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-phenylacetamide (PubChem CID 1423936) has the molecular formula C25H16N4O4S and a molecular weight of 468.49 g/mol. Its IUPAC name is 2-cyano-2-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-phenylacetamide.

Molecular Properties

Compound Name2-cyano-2-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
PubChem CID1423936
Molecular FormulaC25H16N4O4S
Molecular Weight468.49 g/mol
Exact Mass468.09
IUPAC Name2-cyano-2-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
SMILESN#CC(C(=O)Nc1ccccc1)=c1sc(=Cc2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1
InChIInChI=1S/C25H16N4O4S/c26-16-21(23(30)27-18-9-3-1-4-10-18)25-28(19-11-5-2-6-12-19)24(31)22(34-25)15-17-8-7-13-20(14-17)29(32)33/h1-15H,(H,27,30)
InChIKeyCFHQBHPAJUAEAX-UHFFFAOYSA-N
XLogP2.95
TPSA118.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2-cyano-2-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 3831179
2-cyano-2-[3-(2-methylphenyl)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
CID 1421490
2-cyano-N-(3,4-dimethylphenyl)-2-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 3954301
2-[5-[(2-chlorophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
CID 3542035
(2Z)-2-[(5Z)-5-benzylidene-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-chlorophenyl)-2-cyanoacetamide
CID 56969930
(2E)-N-benzyl-2-cyano-2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 6345999
2-(5-benzylidene-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyano-N-(4-ethoxyphenyl)acetamide
CID 3816595
(2E)-2-cyano-2-[(5Z)-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 75409737
(2Z)-2-cyano-2-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(3-methoxyphenyl)acetamide
CID 2019956
2-cyano-2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-fluorophenyl)acetamide
CID 3846846
methyl (2E)-2-[(2E)-2-(2-anilino-1-cyano-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
CID 1194124
(2Z)-2-cyano-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
CID 56969722

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-phenylacetamide?
The IUPAC name of 2-cyano-2-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-phenylacetamide (CID 1423936) is 2-cyano-2-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-phenylacetamide.
What is the SMILES notation for 2-cyano-2-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-phenylacetamide?
The canonical SMILES for 2-cyano-2-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-phenylacetamide is N#CC(C(=O)Nc1ccccc1)=c1sc(=Cc2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1.
What is the InChIKey of 2-cyano-2-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-phenylacetamide?
The InChIKey is CFHQBHPAJUAEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N4O4S/c26-16-21(23(30)27-18-9-3-1-4-10-18)25-28(19-11-5-2-6-12-19)24(31)22(34-25)15-17-8-7-13-20(14-17)29(32)33/h1-15H,(H,27,30).
What are the key properties of 2-cyano-2-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-phenylacetamide?
2-cyano-2-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-phenylacetamide has a molecular weight of 468.49 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-phenylacetamide is sourced from PubChem (CID 1423936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).