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

C16H8Cl2N2O3S2 — CID 2866084

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

5-[(2,3-dichlorophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2866084) has the molecular formula C16H8Cl2N2O3S2 and a molecular weight of 411.29 g/mol. Its IUPAC name is 5-[(2,3-dichlorophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(2,3-dichlorophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2866084
• Molecular Formula: C16H8Cl2N2O3S2
• Molecular Weight: 411.29 g/mol
• Exact Mass: 409.94
• IUPAC Name: 5-[(2,3-dichlorophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2cccc(Cl)c2Cl)SC(=S)N1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C16H8Cl2N2O3S2/c17-12-3-1-2-9(14(12)18)8-13-15(21)19(16(24)25-13)10-4-6-11(7-5-10)20(22)23/h1-8H
• InChIKey: ZJPBVJDBHNXCFD-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 63.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.29
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-dichlorophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(2,3-dichlorophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2866084) is 5-[(2,3-dichlorophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[(2,3-dichlorophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2cccc(Cl)c2Cl)SC(=S)N1c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is ZJPBVJDBHNXCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2N2O3S2/c17-12-3-1-2-9(14(12)18)8-13-15(21)19(16(24)25-13)10-4-6-11(7-5-10)20(22)23/h1-8H.

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

5-[(2,3-dichlorophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 411.29 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,3-dichlorophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2866084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).