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

C17H11N5O5S — CID 137206884

IUPAC(5E)-5-[(4-nitrophenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESO=C1NC(=NN=Cc2cccc([N+](=O)[O-])c2)S/C1=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H11N5O5S/c23-16-15(9-11-4-6-13(7-5-11)21(24)25)28-17(19-16)20-18-10-12-2-1-3-14(8-12)22(26)27/h1-10H,(H,19,20,23)/b15-9+,18-10?
InChIKeyKIPDOPVWEFBJGV-PQHMUBMVSA-N
MW397.37 g/mol
LogP3.10
Rot. Bonds5

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

(5E)-5-[(4-nitrophenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 137206884) has the molecular formula C17H11N5O5S and a molecular weight of 397.37 g/mol. Its IUPAC name is (5E)-5-[(4-nitrophenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-nitrophenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID137206884
Molecular FormulaC17H11N5O5S
Molecular Weight397.37 g/mol
Exact Mass397.05
IUPAC Name(5E)-5-[(4-nitrophenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESO=C1NC(=NN=Cc2cccc([N+](=O)[O-])c2)S/C1=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H11N5O5S/c23-16-15(9-11-4-6-13(7-5-11)21(24)25)28-17(19-16)20-18-10-12-2-1-3-14(8-12)22(26)27/h1-10H,(H,19,20,23)/b15-9+,18-10?
InChIKeyKIPDOPVWEFBJGV-PQHMUBMVSA-N
XLogP3.10
TPSA140.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-2-[(3-nitrophenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137231562
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
(2E,5E)-2-[(E)-(2,4-dichlorophenyl)methylidenehydrazinylidene]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135824799
(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
(2E)-2-(benzylidenehydrazinylidene)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135665801
(2Z,5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-[(E)-(4-chloro-3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135419575
2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135909095
(5E)-2-(3-iodophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063185
(5Z)-2-(3-hydroxyphenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135935111

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-nitrophenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(4-nitrophenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 137206884) is (5E)-5-[(4-nitrophenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-nitrophenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-nitrophenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is O=C1NC(=NN=Cc2cccc([N+](=O)[O-])c2)S/C1=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5E)-5-[(4-nitrophenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is KIPDOPVWEFBJGV-PQHMUBMVSA-N. The full InChI is InChI=1S/C17H11N5O5S/c23-16-15(9-11-4-6-13(7-5-11)21(24)25)28-17(19-16)20-18-10-12-2-1-3-14(8-12)22(26)27/h1-10H,(H,19,20,23)/b15-9+,18-10?.
What are the key properties of (5E)-5-[(4-nitrophenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(5E)-5-[(4-nitrophenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 397.37 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-nitrophenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137206884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).