(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

C17H10Cl2N2O4S — CID 87838274

About (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 87838274) has the molecular formula C17H10Cl2N2O4S and a molecular weight of 409.25 g/mol. Its IUPAC name is (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 87838274
• Molecular Formula: C17H10Cl2N2O4S
• Molecular Weight: 409.25 g/mol
• Exact Mass: 407.97
• IUPAC Name: (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)N1Cc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C17H10Cl2N2O4S/c18-13-5-4-11(7-14(13)19)9-20-16(22)15(26-17(20)23)8-10-2-1-3-12(6-10)21(24)25/h1-8H,9H2/b15-8+
• InChIKey: YMVTZQNEEXBONG-OVCLIPMQSA-N
• XLogP: 5.14
• TPSA: 80.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.25
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 87838274) is (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)N1Cc1ccc(Cl)c(Cl)c1.

What is the InChIKey of (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is YMVTZQNEEXBONG-OVCLIPMQSA-N. The full InChI is InChI=1S/C17H10Cl2N2O4S/c18-13-5-4-11(7-14(13)19)9-20-16(22)15(26-17(20)23)8-10-2-1-3-12(6-10)21(24)25/h1-8H,9H2/b15-8+.

What are the key properties of (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 409.25 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87838274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).