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

C16H8ClFN2O3S2 — CID 126338954

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

(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126338954) has the molecular formula C16H8ClFN2O3S2 and a molecular weight of 394.84 g/mol. Its IUPAC name is (5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126338954
• Molecular Formula: C16H8ClFN2O3S2
• Molecular Weight: 394.84 g/mol
• Exact Mass: 393.96
• IUPAC Name: (5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)SC(=S)N1c1ccccc1F
• InChI: InChI=1S/C16H8ClFN2O3S2/c17-10-6-5-9(7-13(10)20(22)23)8-14-15(21)19(16(24)25-14)12-4-2-1-3-11(12)18/h1-8H/b14-8+
• InChIKey: RJXACTXUTIGJLQ-RIYZIHGNSA-N
• XLogP: 4.79
• TPSA: 63.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.84
LogP ≤ 5	4.79
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 (5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126338954) is (5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)SC(=S)N1c1ccccc1F.

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

The InChIKey is RJXACTXUTIGJLQ-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H8ClFN2O3S2/c17-10-6-5-9(7-13(10)20(22)23)8-14-15(21)19(16(24)25-14)12-4-2-1-3-11(12)18/h1-8H/b14-8+.

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

(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 394.84 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126338954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).