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

C26H18N4O4S — CID 6345999

IUPAC(2E)-N-benzyl-2-cyano-2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
SMILESN#C/C(C(=O)NCc1ccccc1)=c1\s/c(=C/c2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C26H18N4O4S/c27-16-22(24(31)28-17-19-7-3-1-4-8-19)26-29(20-9-5-2-6-10-20)25(32)23(35-26)15-18-11-13-21(14-12-18)30(33)34/h1-15H,17H2,(H,28,31)/b23-15+,26-22+
InChIKeyNDCAVRJJJLJVDZ-XYRMDKOISA-N
MW482.52 g/mol
LogP2.63
Rot. Bonds6

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

(2E)-N-benzyl-2-cyano-2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 6345999) has the molecular formula C26H18N4O4S and a molecular weight of 482.52 g/mol. Its IUPAC name is (2E)-N-benzyl-2-cyano-2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

Compound Name(2E)-N-benzyl-2-cyano-2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
PubChem CID6345999
Molecular FormulaC26H18N4O4S
Molecular Weight482.52 g/mol
Exact Mass482.10
IUPAC Name(2E)-N-benzyl-2-cyano-2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
SMILESN#C/C(C(=O)NCc1ccccc1)=c1\s/c(=C/c2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C26H18N4O4S/c27-16-22(24(31)28-17-19-7-3-1-4-8-19)26-29(20-9-5-2-6-10-20)25(32)23(35-26)15-18-11-13-21(14-12-18)30(33)34/h1-15H,17H2,(H,28,31)/b23-15+,26-22+
InChIKeyNDCAVRJJJLJVDZ-XYRMDKOISA-N
XLogP2.63
TPSA118.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 52.63
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

(2Z)-N-benzyl-2-cyano-2-[(5E)-4-oxo-3-phenyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetamide
CID 2028555
2-cyano-N-(3,4-dimethylphenyl)-2-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 3954301
2-cyano-2-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
CID 1423936
2-cyano-N-(furan-2-ylmethyl)-2-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 4709877
(2Z)-2-cyano-N-(furan-2-ylmethyl)-2-[(5Z)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 6196713
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-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 2067040
(2Z)-2-cyano-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-octylacetamide
CID 2375425
(2Z)-2-cyano-2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
CID 2428574
(2Z)-2-[(5Z)-5-benzylidene-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-chlorophenyl)-2-cyanoacetamide
CID 56969930
2-cyano-2-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide
CID 4976980
2-[5-[(2-chlorophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
CID 3542035

Frequently Asked Questions

What is the IUPAC name of (2E)-N-benzyl-2-cyano-2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide?
The IUPAC name of (2E)-N-benzyl-2-cyano-2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide (CID 6345999) is (2E)-N-benzyl-2-cyano-2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide.
What is the SMILES notation for (2E)-N-benzyl-2-cyano-2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide?
The canonical SMILES for (2E)-N-benzyl-2-cyano-2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide is N#C/C(C(=O)NCc1ccccc1)=c1\s/c(=C/c2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1.
What is the InChIKey of (2E)-N-benzyl-2-cyano-2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide?
The InChIKey is NDCAVRJJJLJVDZ-XYRMDKOISA-N. The full InChI is InChI=1S/C26H18N4O4S/c27-16-22(24(31)28-17-19-7-3-1-4-8-19)26-29(20-9-5-2-6-10-20)25(32)23(35-26)15-18-11-13-21(14-12-18)30(33)34/h1-15H,17H2,(H,28,31)/b23-15+,26-22+.
What are the key properties of (2E)-N-benzyl-2-cyano-2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide?
(2E)-N-benzyl-2-cyano-2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 482.52 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-benzyl-2-cyano-2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 6345999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).