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

C16H8BrClN2O3S2 — CID 50870277

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

(5E)-5-[(4-bromo-3-nitrophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50870277) has the molecular formula C16H8BrClN2O3S2 and a molecular weight of 455.74 g/mol. Its IUPAC name is (5E)-5-[(4-bromo-3-nitrophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(4-bromo-3-nitrophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 50870277
• Molecular Formula: C16H8BrClN2O3S2
• Molecular Weight: 455.74 g/mol
• Exact Mass: 453.88
• IUPAC Name: (5E)-5-[(4-bromo-3-nitrophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)SC(=S)N1c1cccc(Cl)c1
• InChI: InChI=1S/C16H8BrClN2O3S2/c17-12-5-4-9(6-13(12)20(22)23)7-14-15(21)19(16(24)25-14)11-3-1-2-10(18)8-11/h1-8H/b14-7+
• InChIKey: GJEPFTNNIXIPMT-VGOFMYFVSA-N
• XLogP: 5.42
• 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	455.74
LogP ≤ 5	5.42
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-bromo-3-nitrophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(4-bromo-3-nitrophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50870277) is (5E)-5-[(4-bromo-3-nitrophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(4-bromo-3-nitrophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)SC(=S)N1c1cccc(Cl)c1.

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

The InChIKey is GJEPFTNNIXIPMT-VGOFMYFVSA-N. The full InChI is InChI=1S/C16H8BrClN2O3S2/c17-12-5-4-9(6-13(12)20(22)23)7-14-15(21)19(16(24)25-14)11-3-1-2-10(18)8-11/h1-8H/b14-7+.

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

(5E)-5-[(4-bromo-3-nitrophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 455.74 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(4-bromo-3-nitrophenyl)methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50870277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).