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

C14H6Br2N2O4S2 — CID 50870168

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

(5E)-5-[(4,5-dibromofuran-2-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50870168) has the molecular formula C14H6Br2N2O4S2 and a molecular weight of 490.15 g/mol. Its IUPAC name is (5E)-5-[(4,5-dibromofuran-2-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(4,5-dibromofuran-2-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 50870168
• Molecular Formula: C14H6Br2N2O4S2
• Molecular Weight: 490.15 g/mol
• Exact Mass: 487.81
• IUPAC Name: (5E)-5-[(4,5-dibromofuran-2-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2cc(Br)c(Br)o2)SC(=S)N1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C14H6Br2N2O4S2/c15-10-5-9(22-12(10)16)6-11-13(19)17(14(23)24-11)7-1-3-8(4-2-7)18(20)21/h1-6H/b11-6+
• InChIKey: USXUCWFQLRSNOM-IZZDOVSWSA-N
• XLogP: 5.12
• TPSA: 76.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.15
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (5E)-5-[(4,5-dibromofuran-2-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50870168) is (5E)-5-[(4,5-dibromofuran-2-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(4,5-dibromofuran-2-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2cc(Br)c(Br)o2)SC(=S)N1c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is USXUCWFQLRSNOM-IZZDOVSWSA-N. The full InChI is InChI=1S/C14H6Br2N2O4S2/c15-10-5-9(22-12(10)16)6-11-13(19)17(14(23)24-11)7-1-3-8(4-2-7)18(20)21/h1-6H/b11-6+.

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

(5E)-5-[(4,5-dibromofuran-2-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 490.15 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(4,5-dibromofuran-2-yl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50870168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).