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

C29H17FN4O7S2 — CID 126111893

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

3-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide (PubChem CID 126111893) has the molecular formula C29H17FN4O7S2 and a molecular weight of 616.61 g/mol. Its IUPAC name is 3-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide.

Molecular Properties

• Compound Name: 3-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide
• PubChem CID: 126111893
• Molecular Formula: C29H17FN4O7S2
• Molecular Weight: 616.61 g/mol
• Exact Mass: 616.05
• IUPAC Name: 3-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide
• SMILES: O=C(Nc1ccc(F)cc1)c1cccc(N2C(=O)/C(=C\c3cccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)SC2=S)c1
• InChI: InChI=1S/C29H17FN4O7S2/c30-19-7-9-20(10-8-19)31-27(35)18-4-2-5-21(15-18)32-28(36)26(43-29(32)42)14-17-3-1-6-23(13-17)41-25-12-11-22(33(37)38)16-24(25)34(39)40/h1-16H,(H,31,35)/b26-14+
• InChIKey: LDIGYJINYASUQB-VULFUBBASA-N
• XLogP: 7.09
• TPSA: 144.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.61
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 3-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide (CID 126111893) is 3-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide.

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

The canonical SMILES for 3-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide is O=C(Nc1ccc(F)cc1)c1cccc(N2C(=O)/C(=C\c3cccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)SC2=S)c1.

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

The InChIKey is LDIGYJINYASUQB-VULFUBBASA-N. The full InChI is InChI=1S/C29H17FN4O7S2/c30-19-7-9-20(10-8-19)31-27(35)18-4-2-5-21(15-18)32-28(36)26(43-29(32)42)14-17-3-1-6-23(13-17)41-25-12-11-22(33(37)38)16-24(25)34(39)40/h1-16H,(H,31,35)/b26-14+.

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

3-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide has a molecular weight of 616.61 g/mol, XLogP of 7.09, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 126111893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).