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

C27H20N4O4S — CID 3954301

IUPAC2-cyano-N-(3,4-dimethylphenyl)-2-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
SMILESCc1ccc(NC(=O)C(C#N)=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2-c2ccccc2)cc1C
InChIInChI=1S/C27H20N4O4S/c1-17-8-11-20(14-18(17)2)29-25(32)23(16-28)27-30(21-6-4-3-5-7-21)26(33)24(36-27)15-19-9-12-22(13-10-19)31(34)35/h3-15H,1-2H3,(H,29,32)
InChIKeyBORBOWXFMRBBLY-UHFFFAOYSA-N
MW496.55 g/mol
LogP3.57
Rot. Bonds5

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

2-cyano-N-(3,4-dimethylphenyl)-2-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 3954301) has the molecular formula C27H20N4O4S and a molecular weight of 496.55 g/mol. Its IUPAC name is 2-cyano-N-(3,4-dimethylphenyl)-2-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

Compound Name2-cyano-N-(3,4-dimethylphenyl)-2-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
PubChem CID3954301
Molecular FormulaC27H20N4O4S
Molecular Weight496.55 g/mol
Exact Mass496.12
IUPAC Name2-cyano-N-(3,4-dimethylphenyl)-2-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
SMILESCc1ccc(NC(=O)C(C#N)=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2-c2ccccc2)cc1C
InChIInChI=1S/C27H20N4O4S/c1-17-8-11-20(14-18(17)2)29-25(32)23(16-28)27-30(21-6-4-3-5-7-21)26(33)24(36-27)15-19-9-12-22(13-10-19)31(34)35/h3-15H,1-2H3,(H,29,32)
InChIKeyBORBOWXFMRBBLY-UHFFFAOYSA-N
XLogP3.57
TPSA118.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 53.57
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

2-cyano-2-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
CID 1423936
N-(4-chlorophenyl)-2-cyano-2-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 3831179
(2E)-N-benzyl-2-cyano-2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 6345999
2-cyano-2-[3-(2-methylphenyl)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
CID 1421490
(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-[(5Z)-5-benzylidene-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-chlorophenyl)-2-cyanoacetamide
CID 56969930
(2Z)-2-cyano-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
CID 56969722
2-(5-benzylidene-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyano-N-(4-ethoxyphenyl)acetamide
CID 3816595
(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
2-[5-[(2-chlorophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
CID 3542035
(2Z)-2-cyano-N-(4-ethoxyphenyl)-2-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 6389934

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(3,4-dimethylphenyl)-2-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide?
The IUPAC name of 2-cyano-N-(3,4-dimethylphenyl)-2-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide (CID 3954301) is 2-cyano-N-(3,4-dimethylphenyl)-2-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide.
What is the SMILES notation for 2-cyano-N-(3,4-dimethylphenyl)-2-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide?
The canonical SMILES for 2-cyano-N-(3,4-dimethylphenyl)-2-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide is Cc1ccc(NC(=O)C(C#N)=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2-c2ccccc2)cc1C.
What is the InChIKey of 2-cyano-N-(3,4-dimethylphenyl)-2-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide?
The InChIKey is BORBOWXFMRBBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O4S/c1-17-8-11-20(14-18(17)2)29-25(32)23(16-28)27-30(21-6-4-3-5-7-21)26(33)24(36-27)15-19-9-12-22(13-10-19)31(34)35/h3-15H,1-2H3,(H,29,32).
What are the key properties of 2-cyano-N-(3,4-dimethylphenyl)-2-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide?
2-cyano-N-(3,4-dimethylphenyl)-2-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 496.55 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(3,4-dimethylphenyl)-2-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 3954301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).