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

C22H16N2O5S2 — CID 4695292

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

3-(4-methoxyphenyl)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4695292) has the molecular formula C22H16N2O5S2 and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(4-methoxyphenyl)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4695292
• Molecular Formula: C22H16N2O5S2
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.05
• IUPAC Name: 3-(4-methoxyphenyl)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(N2C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)SC2=S)cc1
• InChI: InChI=1S/C22H16N2O5S2/c1-13-11-15(24(26)27)5-9-18(13)19-10-8-17(29-19)12-20-21(25)23(22(30)31-20)14-3-6-16(28-2)7-4-14/h3-12H,1-2H3
• InChIKey: LFGIKAAQEKWJGI-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 85.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
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 3-(4-methoxyphenyl)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(4-methoxyphenyl)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4695292) is 3-(4-methoxyphenyl)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-(4-methoxyphenyl)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(N2C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)SC2=S)cc1.

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

The InChIKey is LFGIKAAQEKWJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O5S2/c1-13-11-15(24(26)27)5-9-18(13)19-10-8-17(29-19)12-20-21(25)23(22(30)31-20)14-3-6-16(28-2)7-4-14/h3-12H,1-2H3.

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

3-(4-methoxyphenyl)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 452.51 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methoxyphenyl)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4695292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).