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

C19H17N5O3S — CID 135824781

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

(2E,5E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135824781) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is (2E,5E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135824781
• Molecular Formula: C19H17N5O3S
• Molecular Weight: 395.44 g/mol
• Exact Mass: 395.11
• IUPAC Name: (2E,5E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CN(C)c1ccc(/C=N/N=C2\NC(=O)/C(=C\c3cccc([N+](=O)[O-])c3)S2)cc1
• InChI: InChI=1S/C19H17N5O3S/c1-23(2)15-8-6-13(7-9-15)12-20-22-19-21-18(25)17(28-19)11-14-4-3-5-16(10-14)24(26)27/h3-12H,1-2H3,(H,21,22,25)/b17-11+,20-12+
• InChIKey: MCWSPOUQBRKUCO-WYRLOYKNSA-N
• XLogP: 3.25
• TPSA: 100.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.44
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (CID 135824781) is (2E,5E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E,5E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (2E,5E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is CN(C)c1ccc(/C=N/N=C2\NC(=O)/C(=C\c3cccc([N+](=O)[O-])c3)S2)cc1.

What is the InChIKey of (2E,5E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is MCWSPOUQBRKUCO-WYRLOYKNSA-N. The full InChI is InChI=1S/C19H17N5O3S/c1-23(2)15-8-6-13(7-9-15)12-20-22-19-21-18(25)17(28-19)11-14-4-3-5-16(10-14)24(26)27/h3-12H,1-2H3,(H,21,22,25)/b17-11+,20-12+.

What are the key properties of (2E,5E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?

(2E,5E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 395.44 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135824781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).