N-(4-fluorophenyl)-3-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C24H16FN3O5S2 — CID 126102619

About N-(4-fluorophenyl)-3-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

N-(4-fluorophenyl)-3-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 126102619) has the molecular formula C24H16FN3O5S2 and a molecular weight of 509.54 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-3-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 126102619
• Molecular Formula: C24H16FN3O5S2
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.05
• IUPAC Name: N-(4-fluorophenyl)-3-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: COc1ccc(/C=C2/SC(=S)N(c3cccc(C(=O)Nc4ccc(F)cc4)c3)C2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H16FN3O5S2/c1-33-20-10-5-14(11-19(20)28(31)32)12-21-23(30)27(24(34)35-21)18-4-2-3-15(13-18)22(29)26-17-8-6-16(25)7-9-17/h2-13H,1H3,(H,26,29)/b21-12+
• InChIKey: JZAREURKKJABNQ-CIAFOILYSA-N
• XLogP: 5.40
• TPSA: 101.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.54
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
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 N-(4-fluorophenyl)-3-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of N-(4-fluorophenyl)-3-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 126102619) is N-(4-fluorophenyl)-3-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

What is the SMILES notation for N-(4-fluorophenyl)-3-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The canonical SMILES for N-(4-fluorophenyl)-3-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is COc1ccc(/C=C2/SC(=S)N(c3cccc(C(=O)Nc4ccc(F)cc4)c3)C2=O)cc1[N+](=O)[O-].

What is the InChIKey of N-(4-fluorophenyl)-3-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The InChIKey is JZAREURKKJABNQ-CIAFOILYSA-N. The full InChI is InChI=1S/C24H16FN3O5S2/c1-33-20-10-5-14(11-19(20)28(31)32)12-21-23(30)27(24(34)35-21)18-4-2-3-15(13-18)22(29)26-17-8-6-16(25)7-9-17/h2-13H,1H3,(H,26,29)/b21-12+.

What are the key properties of N-(4-fluorophenyl)-3-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

N-(4-fluorophenyl)-3-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 509.54 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-3-[(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 126102619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).