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

C19H14FN3O4S2 — CID 87272295

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

3-[(5E)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)propanamide (PubChem CID 87272295) has the molecular formula C19H14FN3O4S2 and a molecular weight of 431.47 g/mol. Its IUPAC name is 3-[(5E)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(5E)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)propanamide
• PubChem CID: 87272295
• Molecular Formula: C19H14FN3O4S2
• Molecular Weight: 431.47 g/mol
• Exact Mass: 431.04
• IUPAC Name: 3-[(5E)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)propanamide
• SMILES: O=C(CCN1C(=O)/C(=C\c2cccc(F)c2)SC1=S)Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C19H14FN3O4S2/c20-13-5-3-4-12(10-13)11-16-18(25)22(19(28)29-16)9-8-17(24)21-14-6-1-2-7-15(14)23(26)27/h1-7,10-11H,8-9H2,(H,21,24)/b16-11+
• InChIKey: BJDVARSDSNHOSV-LFIBNONCSA-N
• XLogP: 3.96
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.47
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
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 3-[(5E)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)propanamide?

The IUPAC name of 3-[(5E)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)propanamide (CID 87272295) is 3-[(5E)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)propanamide.

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

The canonical SMILES for 3-[(5E)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)propanamide is O=C(CCN1C(=O)/C(=C\c2cccc(F)c2)SC1=S)Nc1ccccc1[N+](=O)[O-].

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

The InChIKey is BJDVARSDSNHOSV-LFIBNONCSA-N. The full InChI is InChI=1S/C19H14FN3O4S2/c20-13-5-3-4-12(10-13)11-16-18(25)22(19(28)29-16)9-8-17(24)21-14-6-1-2-7-15(14)23(26)27/h1-7,10-11H,8-9H2,(H,21,24)/b16-11+.

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

3-[(5E)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)propanamide has a molecular weight of 431.47 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5E)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)propanamide is sourced from PubChem (CID 87272295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).