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

C22H16N2O5S2 — CID 50872559

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

(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50872559) has the molecular formula C22H16N2O5S2 and a molecular weight of 452.51 g/mol. Its IUPAC name is (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 50872559
• Molecular Formula: C22H16N2O5S2
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.05
• IUPAC Name: (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/SC(=S)N(c3ccccc3C)C2=O)o1
• InChI: InChI=1S/C22H16N2O5S2/c1-13-5-3-4-6-17(13)23-21(25)20(31-22(23)30)12-15-8-10-18(29-15)16-9-7-14(24(26)27)11-19(16)28-2/h3-12H,1-2H3/b20-12+
• InChIKey: SPXWVXBACWTINI-UDWIEESQSA-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 (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50872559) is (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/SC(=S)N(c3ccccc3C)C2=O)o1.

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

The InChIKey is SPXWVXBACWTINI-UDWIEESQSA-N. The full InChI is InChI=1S/C22H16N2O5S2/c1-13-5-3-4-6-17(13)23-21(25)20(31-22(23)30)12-15-8-10-18(29-15)16-9-7-14(24(26)27)11-19(16)28-2/h3-12H,1-2H3/b20-12+.

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

(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(2-methylphenyl)-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 (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50872559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).