(5E)-2-[(3-nitrophenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one

C20H18N4O3S — CID 137231562

IUPAC(5E)-2-[(3-nitrophenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCC(C)c1ccc(/C=C2/SC(=NN=Cc3cccc([N+](=O)[O-])c3)NC2=O)cc1
InChIInChI=1S/C20H18N4O3S/c1-13(2)16-8-6-14(7-9-16)11-18-19(25)22-20(28-18)23-21-12-15-4-3-5-17(10-15)24(26)27/h3-13H,1-2H3,(H,22,23,25)/b18-11+,21-12?
InChIKeyXFQCWHBJPMQLPO-FYEBXICTSA-N
MW394.46 g/mol
LogP4.31
Rot. Bonds5

About (5E)-2-[(3-nitrophenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one

(5E)-2-[(3-nitrophenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137231562) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is (5E)-2-[(3-nitrophenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-[(3-nitrophenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID137231562
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name(5E)-2-[(3-nitrophenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCC(C)c1ccc(/C=C2/SC(=NN=Cc3cccc([N+](=O)[O-])c3)NC2=O)cc1
InChIInChI=1S/C20H18N4O3S/c1-13(2)16-8-6-14(7-9-16)11-18-19(25)22-20(28-18)23-21-12-15-4-3-5-17(10-15)24(26)27/h3-13H,1-2H3,(H,22,23,25)/b18-11+,21-12?
InChIKeyXFQCWHBJPMQLPO-FYEBXICTSA-N
XLogP4.31
TPSA96.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(4-nitrophenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137206884
5-[(4-methoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135486560
(2E,5E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135824781
(2E,5Z)-5-[(2-fluorophenyl)methylidene]-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135799273
(5Z)-5-[(4-methoxyphenyl)methylidene]-2-[(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137206972
5-[(4-methoxyphenyl)methylidene]-2-[(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135439252
(5E)-2-(2-methyl-4-nitrophenyl)imino-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137019962
(2Z,5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-[(E)-(4-chloro-3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135419575
(2E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135802970
(2E)-2-(benzylidenehydrazinylidene)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135665801
(2E,5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135693067
2-[(2,4-dichlorophenyl)methylidenehydrazinylidene]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135460162

Frequently Asked Questions

What is the IUPAC name of (5E)-2-[(3-nitrophenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-[(3-nitrophenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one (CID 137231562) is (5E)-2-[(3-nitrophenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-[(3-nitrophenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-[(3-nitrophenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one is CC(C)c1ccc(/C=C2/SC(=NN=Cc3cccc([N+](=O)[O-])c3)NC2=O)cc1.
What is the InChIKey of (5E)-2-[(3-nitrophenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is XFQCWHBJPMQLPO-FYEBXICTSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-13(2)16-8-6-14(7-9-16)11-18-19(25)22-20(28-18)23-21-12-15-4-3-5-17(10-15)24(26)27/h3-13H,1-2H3,(H,22,23,25)/b18-11+,21-12?.
What are the key properties of (5E)-2-[(3-nitrophenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one?
(5E)-2-[(3-nitrophenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 394.46 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-[(3-nitrophenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137231562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).