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

C17H9Cl3N4O3S — CID 135828153

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

(2E)-2-[(4-chloro-3-nitrophenyl)methylidenehydrazinylidene]-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135828153) has the molecular formula C17H9Cl3N4O3S and a molecular weight of 455.71 g/mol. Its IUPAC name is (2E)-2-[(4-chloro-3-nitrophenyl)methylidenehydrazinylidene]-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E)-2-[(4-chloro-3-nitrophenyl)methylidenehydrazinylidene]-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135828153
• Molecular Formula: C17H9Cl3N4O3S
• Molecular Weight: 455.71 g/mol
• Exact Mass: 453.95
• IUPAC Name: (2E)-2-[(4-chloro-3-nitrophenyl)methylidenehydrazinylidene]-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N\N=Cc2ccc(Cl)c([N+](=O)[O-])c2)SC1=Cc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C17H9Cl3N4O3S/c18-11-3-2-10(13(20)7-11)6-15-16(25)22-17(28-15)23-21-8-9-1-4-12(19)14(5-9)24(26)27/h1-8H,(H,22,23,25)
• InChIKey: GFQXJLBSOGEKFJ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 96.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.71
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (2E)-2-[(4-chloro-3-nitrophenyl)methylidenehydrazinylidene]-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one (CID 135828153) is (2E)-2-[(4-chloro-3-nitrophenyl)methylidenehydrazinylidene]-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2E)-2-[(4-chloro-3-nitrophenyl)methylidenehydrazinylidene]-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N\N=Cc2ccc(Cl)c([N+](=O)[O-])c2)SC1=Cc1ccc(Cl)cc1Cl.

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

The InChIKey is GFQXJLBSOGEKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl3N4O3S/c18-11-3-2-10(13(20)7-11)6-15-16(25)22-17(28-15)23-21-8-9-1-4-12(19)14(5-9)24(26)27/h1-8H,(H,22,23,25).

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

(2E)-2-[(4-chloro-3-nitrophenyl)methylidenehydrazinylidene]-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 455.71 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(4-chloro-3-nitrophenyl)methylidenehydrazinylidene]-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135828153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).