5-[[4-[2-[5-(1-hydroxyethyl)-4-propyl-2-pyridinyl]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C22H24N2O4S — CID 123432458

About 5-[[4-[2-[5-(1-hydroxyethyl)-4-propyl-2-pyridinyl]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[4-[2-[5-(1-hydroxyethyl)-4-propyl-2-pyridinyl]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 123432458) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 5-[[4-[2-[5-(1-hydroxyethyl)-4-propyl-2-pyridinyl]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[2-[5-(1-hydroxyethyl)-4-propyl-2-pyridinyl]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 123432458
• Molecular Formula: C22H24N2O4S
• Molecular Weight: 412.51 g/mol
• Exact Mass: 412.15
• IUPAC Name: 5-[[4-[2-[5-(1-hydroxyethyl)-4-propyl-2-pyridinyl]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCCc1cc(CCOc2ccc(C=C3SC(=O)NC3=O)cc2)ncc1C(C)O
• InChI: InChI=1S/C22H24N2O4S/c1-3-4-16-12-17(23-13-19(16)14(2)25)9-10-28-18-7-5-15(6-8-18)11-20-21(26)24-22(27)29-20/h5-8,11-14,25H,3-4,9-10H2,1-2H3,(H,24,26,27)
• InChIKey: NUCGYJHBHNNVRA-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.51
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[5-(1-hydroxyethyl)-4-propyl-2-pyridinyl]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[4-[2-[5-(1-hydroxyethyl)-4-propyl-2-pyridinyl]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 123432458) is 5-[[4-[2-[5-(1-hydroxyethyl)-4-propyl-2-pyridinyl]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[4-[2-[5-(1-hydroxyethyl)-4-propyl-2-pyridinyl]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[4-[2-[5-(1-hydroxyethyl)-4-propyl-2-pyridinyl]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCCc1cc(CCOc2ccc(C=C3SC(=O)NC3=O)cc2)ncc1C(C)O.

What is the InChIKey of 5-[[4-[2-[5-(1-hydroxyethyl)-4-propyl-2-pyridinyl]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is NUCGYJHBHNNVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-3-4-16-12-17(23-13-19(16)14(2)25)9-10-28-18-7-5-15(6-8-18)11-20-21(26)24-22(27)29-20/h5-8,11-14,25H,3-4,9-10H2,1-2H3,(H,24,26,27).

What are the key properties of 5-[[4-[2-[5-(1-hydroxyethyl)-4-propyl-2-pyridinyl]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

5-[[4-[2-[5-(1-hydroxyethyl)-4-propyl-2-pyridinyl]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 412.51 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-[5-(1-hydroxyethyl)-4-propyl-2-pyridinyl]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123432458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).