N-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-3-carboxamide

C16H9Cl2N3O2S2 — CID 1397785

About N-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-3-carboxamide

N-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-3-carboxamide (PubChem CID 1397785) has the molecular formula C16H9Cl2N3O2S2 and a molecular weight of 410.31 g/mol. Its IUPAC name is N-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-3-carboxamide
• PubChem CID: 1397785
• Molecular Formula: C16H9Cl2N3O2S2
• Molecular Weight: 410.31 g/mol
• Exact Mass: 408.95
• IUPAC Name: N-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-3-carboxamide
• SMILES: O=C(NN1C(=O)/C(=C\c2c(Cl)cccc2Cl)SC1=S)c1cccnc1
• InChI: InChI=1S/C16H9Cl2N3O2S2/c17-11-4-1-5-12(18)10(11)7-13-15(23)21(16(24)25-13)20-14(22)9-3-2-6-19-8-9/h1-8H,(H,20,22)/b13-7+
• InChIKey: QRCFJGBBYVJWBL-NTUHNPAUSA-N
• XLogP: 3.93
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.31
LogP ≤ 5	3.93
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-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-3-carboxamide?

The IUPAC name of N-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-3-carboxamide (CID 1397785) is N-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-3-carboxamide is O=C(NN1C(=O)/C(=C\c2c(Cl)cccc2Cl)SC1=S)c1cccnc1.

What is the InChIKey of N-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-3-carboxamide?

The InChIKey is QRCFJGBBYVJWBL-NTUHNPAUSA-N. The full InChI is InChI=1S/C16H9Cl2N3O2S2/c17-11-4-1-5-12(18)10(11)7-13-15(23)21(16(24)25-13)20-14(22)9-3-2-6-19-8-9/h1-8H,(H,20,22)/b13-7+.

What are the key properties of N-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-3-carboxamide?

N-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-3-carboxamide has a molecular weight of 410.31 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 1397785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).