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

C21H14N2O4S2 — CID 4056782

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

5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4056782) has the molecular formula C21H14N2O4S2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4056782
• Molecular Formula: C21H14N2O4S2
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.04
• IUPAC Name: 5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cc(-c2ccc(C=C3SC(=S)N(c4ccccc4)C3=O)o2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C21H14N2O4S2/c1-13-11-14(7-9-17(13)23(25)26)18-10-8-16(27-18)12-19-20(24)22(21(28)29-19)15-5-3-2-4-6-15/h2-12H,1H3
• InChIKey: XLVNZMNBPXJJTH-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 76.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	5.57
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 5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4056782) is 5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc(-c2ccc(C=C3SC(=S)N(c4ccccc4)C3=O)o2)ccc1[N+](=O)[O-].

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

The InChIKey is XLVNZMNBPXJJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O4S2/c1-13-11-14(7-9-17(13)23(25)26)18-10-8-16(27-18)12-19-20(24)22(21(28)29-19)15-5-3-2-4-6-15/h2-12H,1H3.

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

5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 422.49 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4056782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).