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

C23H15N3O6S2 — CID 4085059

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

3-(4-nitrophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4085059) has the molecular formula C23H15N3O6S2 and a molecular weight of 493.52 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(4-nitrophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4085059
• Molecular Formula: C23H15N3O6S2
• Molecular Weight: 493.52 g/mol
• Exact Mass: 493.04
• IUPAC Name: 3-(4-nitrophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2ccccc2OCc2ccc([N+](=O)[O-])cc2)SC(=S)N1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C23H15N3O6S2/c27-22-21(34-23(33)24(22)17-9-11-19(12-10-17)26(30)31)13-16-3-1-2-4-20(16)32-14-15-5-7-18(8-6-15)25(28)29/h1-13H,14H2
• InChIKey: LJRHXSMIEVGAJO-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 115.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.52
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 3-(4-nitrophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4085059) is 3-(4-nitrophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-(4-nitrophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccccc2OCc2ccc([N+](=O)[O-])cc2)SC(=S)N1c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is LJRHXSMIEVGAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O6S2/c27-22-21(34-23(33)24(22)17-9-11-19(12-10-17)26(30)31)13-16-3-1-2-4-20(16)32-14-15-5-7-18(8-6-15)25(28)29/h1-13H,14H2.

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

3-(4-nitrophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 493.52 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-nitrophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4085059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).