6-[(5Z)-4-oxo-5-[(6-pyridin-3-yl-2-pyridinyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

C20H19N3O3S2 — CID 58642512

About 6-[(5Z)-4-oxo-5-[(6-pyridin-3-yl-2-pyridinyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

6-[(5Z)-4-oxo-5-[(6-pyridin-3-yl-2-pyridinyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 58642512) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 6-[(5Z)-4-oxo-5-[(6-pyridin-3-yl-2-pyridinyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(5Z)-4-oxo-5-[(6-pyridin-3-yl-2-pyridinyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 58642512
• Molecular Formula: C20H19N3O3S2
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.09
• IUPAC Name: 6-[(5Z)-4-oxo-5-[(6-pyridin-3-yl-2-pyridinyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: O=C(O)CCCCCN1C(=O)/C(=C/c2cccc(-c3cccnc3)n2)SC1=S
• InChI: InChI=1S/C20H19N3O3S2/c24-18(25)9-2-1-3-11-23-19(26)17(28-20(23)27)12-15-7-4-8-16(22-15)14-6-5-10-21-13-14/h4-8,10,12-13H,1-3,9,11H2,(H,24,25)/b17-12-
• InChIKey: KDJZGLQXZVTQTQ-ATVHPVEESA-N
• XLogP: 3.99
• TPSA: 83.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	3.99
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': 'Aliphatic_long_chain', '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 6-[(5Z)-4-oxo-5-[(6-pyridin-3-yl-2-pyridinyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of 6-[(5Z)-4-oxo-5-[(6-pyridin-3-yl-2-pyridinyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 58642512) is 6-[(5Z)-4-oxo-5-[(6-pyridin-3-yl-2-pyridinyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

What is the SMILES notation for 6-[(5Z)-4-oxo-5-[(6-pyridin-3-yl-2-pyridinyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The canonical SMILES for 6-[(5Z)-4-oxo-5-[(6-pyridin-3-yl-2-pyridinyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)/C(=C/c2cccc(-c3cccnc3)n2)SC1=S.

What is the InChIKey of 6-[(5Z)-4-oxo-5-[(6-pyridin-3-yl-2-pyridinyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The InChIKey is KDJZGLQXZVTQTQ-ATVHPVEESA-N. The full InChI is InChI=1S/C20H19N3O3S2/c24-18(25)9-2-1-3-11-23-19(26)17(28-20(23)27)12-15-7-4-8-16(22-15)14-6-5-10-21-13-14/h4-8,10,12-13H,1-3,9,11H2,(H,24,25)/b17-12-.

What are the key properties of 6-[(5Z)-4-oxo-5-[(6-pyridin-3-yl-2-pyridinyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

6-[(5Z)-4-oxo-5-[(6-pyridin-3-yl-2-pyridinyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 413.52 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5Z)-4-oxo-5-[(6-pyridin-3-yl-2-pyridinyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 58642512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).