(5Z)-3-(2-ethylhexyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H24N2O4S2 — CID 6056709

About (5Z)-3-(2-ethylhexyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(2-ethylhexyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6056709) has the molecular formula C22H24N2O4S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is (5Z)-3-(2-ethylhexyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(2-ethylhexyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6056709
• Molecular Formula: C22H24N2O4S2
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.12
• IUPAC Name: (5Z)-3-(2-ethylhexyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCC(CC)CN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S
• InChI: InChI=1S/C22H24N2O4S2/c1-3-5-6-15(4-2)14-23-21(25)20(30-22(23)29)13-18-11-12-19(28-18)16-7-9-17(10-8-16)24(26)27/h7-13,15H,3-6,14H2,1-2H3/b20-13-
• InChIKey: SKHCQVCSQOPQOX-MOSHPQCFSA-N
• XLogP: 6.27
• TPSA: 76.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	6.27
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 (5Z)-3-(2-ethylhexyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(2-ethylhexyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6056709) is (5Z)-3-(2-ethylhexyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-(2-ethylhexyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCC(CC)CN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S.

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

The InChIKey is SKHCQVCSQOPQOX-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H24N2O4S2/c1-3-5-6-15(4-2)14-23-21(25)20(30-22(23)29)13-18-11-12-19(28-18)16-7-9-17(10-8-16)24(26)27/h7-13,15H,3-6,14H2,1-2H3/b20-13-.

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

(5Z)-3-(2-ethylhexyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 444.58 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(2-ethylhexyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6056709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).