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

C21H14N2O5S2 — CID 1372174

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

(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1372174) has the molecular formula C21H14N2O5S2 and a molecular weight of 438.49 g/mol. Its IUPAC name is (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 1372174
• Molecular Formula: C21H14N2O5S2
• Molecular Weight: 438.49 g/mol
• Exact Mass: 438.03
• IUPAC Name: (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/SC(=S)N(c3ccccc3)C2=O)o1
• InChI: InChI=1S/C21H14N2O5S2/c1-27-18-11-14(23(25)26)7-9-16(18)17-10-8-15(28-17)12-19-20(24)22(21(29)30-19)13-5-3-2-4-6-13/h2-12H,1H3/b19-12+
• InChIKey: CTMNAPHEFBKCKH-XDHOZWIPSA-N
• XLogP: 5.27
• TPSA: 85.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.49
LogP ≤ 5	5.27
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-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1372174) is (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-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-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/SC(=S)N(c3ccccc3)C2=O)o1.

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

The InChIKey is CTMNAPHEFBKCKH-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H14N2O5S2/c1-27-18-11-14(23(25)26)7-9-16(18)17-10-8-15(28-17)12-19-20(24)22(21(29)30-19)13-5-3-2-4-6-13/h2-12H,1H3/b19-12+.

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

(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 438.49 g/mol, XLogP of 5.27, 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-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1372174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).