N'-[6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-3-carbohydrazide

C22H21ClN4O3S2 — CID 4759669

About N'-[6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-3-carbohydrazide

N'-[6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-3-carbohydrazide (PubChem CID 4759669) has the molecular formula C22H21ClN4O3S2 and a molecular weight of 489.02 g/mol. Its IUPAC name is N'-[6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-3-carbohydrazide.

Molecular Properties

• Compound Name: N'-[6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-3-carbohydrazide
• PubChem CID: 4759669
• Molecular Formula: C22H21ClN4O3S2
• Molecular Weight: 489.02 g/mol
• Exact Mass: 488.07
• IUPAC Name: N'-[6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-3-carbohydrazide
• SMILES: O=C(CCCCCN1C(=O)C(=Cc2ccc(Cl)cc2)SC1=S)NNC(=O)c1cccnc1
• InChI: InChI=1S/C22H21ClN4O3S2/c23-17-9-7-15(8-10-17)13-18-21(30)27(22(31)32-18)12-3-1-2-6-19(28)25-26-20(29)16-5-4-11-24-14-16/h4-5,7-11,13-14H,1-3,6,12H2,(H,25,28)(H,26,29)
• InChIKey: NLGXSTVGBPLMAO-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.02
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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'-[6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-3-carbohydrazide?

The IUPAC name of N'-[6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-3-carbohydrazide (CID 4759669) is N'-[6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-3-carbohydrazide.

What is the SMILES notation for N'-[6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-3-carbohydrazide?

The canonical SMILES for N'-[6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-3-carbohydrazide is O=C(CCCCCN1C(=O)C(=Cc2ccc(Cl)cc2)SC1=S)NNC(=O)c1cccnc1.

What is the InChIKey of N'-[6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-3-carbohydrazide?

The InChIKey is NLGXSTVGBPLMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3S2/c23-17-9-7-15(8-10-17)13-18-21(30)27(22(31)32-18)12-3-1-2-6-19(28)25-26-20(29)16-5-4-11-24-14-16/h4-5,7-11,13-14H,1-3,6,12H2,(H,25,28)(H,26,29).

What are the key properties of N'-[6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-3-carbohydrazide?

N'-[6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-3-carbohydrazide has a molecular weight of 489.02 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[6-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]pyridine-3-carbohydrazide is sourced from PubChem (CID 4759669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).