5-[[4-[2-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C26H30N2O5S — CID 54263268

About 5-[[4-[2-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[4-[2-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 54263268) has the molecular formula C26H30N2O5S and a molecular weight of 482.60 g/mol. Its IUPAC name is 5-[[4-[2-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[2-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 54263268
• Molecular Formula: C26H30N2O5S
• Molecular Weight: 482.60 g/mol
• Exact Mass: 482.19
• IUPAC Name: 5-[[4-[2-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1c(C)c2c(c(C)c1O)CCC(C)(CNCCOc1ccc(C=C3SC(=O)NC3=O)cc1)O2
• InChI: InChI=1S/C26H30N2O5S/c1-15-16(2)23-20(17(3)22(15)29)9-10-26(4,33-23)14-27-11-12-32-19-7-5-18(6-8-19)13-21-24(30)28-25(31)34-21/h5-8,13,27,29H,9-12,14H2,1-4H3,(H,28,30,31)
• InChIKey: REZLHJHWHCIPJL-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.60
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[4-[2-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 54263268) is 5-[[4-[2-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[4-[2-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[4-[2-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1c(C)c2c(c(C)c1O)CCC(C)(CNCCOc1ccc(C=C3SC(=O)NC3=O)cc1)O2.

What is the InChIKey of 5-[[4-[2-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is REZLHJHWHCIPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5S/c1-15-16(2)23-20(17(3)22(15)29)9-10-26(4,33-23)14-27-11-12-32-19-7-5-18(6-8-19)13-21-24(30)28-25(31)34-21/h5-8,13,27,29H,9-12,14H2,1-4H3,(H,28,30,31).

What are the key properties of 5-[[4-[2-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

5-[[4-[2-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 482.60 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 54263268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).