2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C18H14N2O6S2 — CID 6131479

About 2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 6131479) has the molecular formula C18H14N2O6S2 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 6131479
• Molecular Formula: C18H14N2O6S2
• Molecular Weight: 418.45 g/mol
• Exact Mass: 418.03
• IUPAC Name: 2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: CCC(C(=O)O)N1C(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC1=S
• InChI: InChI=1S/C18H14N2O6S2/c1-2-12(17(22)23)19-16(21)15(28-18(19)27)9-10-7-8-14(26-10)11-5-3-4-6-13(11)20(24)25/h3-9,12H,2H2,1H3,(H,22,23)/b15-9+
• InChIKey: SKZGBORSOYQUSU-OQLLNIDSSA-N
• XLogP: 3.92
• TPSA: 113.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.45
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The IUPAC name of 2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 6131479) is 2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

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

The canonical SMILES for 2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is CCC(C(=O)O)N1C(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC1=S.

What is the InChIKey of 2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The InChIKey is SKZGBORSOYQUSU-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H14N2O6S2/c1-2-12(17(22)23)19-16(21)15(28-18(19)27)9-10-7-8-14(26-10)11-5-3-4-6-13(11)20(24)25/h3-9,12H,2H2,1H3,(H,22,23)/b15-9+.

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

2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 418.45 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 6131479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).