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

C16H10FN3O2S2 — CID 1365542

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

N-[(5E)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide (PubChem CID 1365542) has the molecular formula C16H10FN3O2S2 and a molecular weight of 359.41 g/mol. Its IUPAC name is N-[(5E)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(5E)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
• PubChem CID: 1365542
• Molecular Formula: C16H10FN3O2S2
• Molecular Weight: 359.41 g/mol
• Exact Mass: 359.02
• IUPAC Name: N-[(5E)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
• SMILES: O=C(NN1C(=O)/C(=C\c2cccc(F)c2)SC1=S)c1ccncc1
• InChI: InChI=1S/C16H10FN3O2S2/c17-12-3-1-2-10(8-12)9-13-15(22)20(16(23)24-13)19-14(21)11-4-6-18-7-5-11/h1-9H,(H,19,21)/b13-9+
• InChIKey: KJYMKNHUIPBJCL-UKTHLTGXSA-N
• XLogP: 2.77
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.41
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide?

The IUPAC name of N-[(5E)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide (CID 1365542) is N-[(5E)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide.

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

The canonical SMILES for N-[(5E)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide is O=C(NN1C(=O)/C(=C\c2cccc(F)c2)SC1=S)c1ccncc1.

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

The InChIKey is KJYMKNHUIPBJCL-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H10FN3O2S2/c17-12-3-1-2-10(8-12)9-13-15(22)20(16(23)24-13)19-14(21)11-4-6-18-7-5-11/h1-9H,(H,19,21)/b13-9+.

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

N-[(5E)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide has a molecular weight of 359.41 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5E)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 1365542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).