5-[4-[2-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]-1,3-thiazolidine-2,4-dione

C21H23N5O5S — CID 10226309

About 5-[4-[2-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]-1,3-thiazolidine-2,4-dione

5-[4-[2-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]-1,3-thiazolidine-2,4-dione (PubChem CID 10226309) has the molecular formula C21H23N5O5S and a molecular weight of 457.51 g/mol. Its IUPAC name is 5-[4-[2-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[4-[2-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]-1,3-thiazolidine-2,4-dione
• PubChem CID: 10226309
• Molecular Formula: C21H23N5O5S
• Molecular Weight: 457.51 g/mol
• Exact Mass: 457.14
• IUPAC Name: 5-[4-[2-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)C(Nc2ccc(CCNCC(O)COc3cccc4[nH]c(=O)[nH]c34)cc2)S1
• InChI: InChI=1S/C21H23N5O5S/c27-14(11-31-16-3-1-2-15-17(16)25-20(29)24-15)10-22-9-8-12-4-6-13(7-5-12)23-19-18(28)26-21(30)32-19/h1-7,14,19,22-23,27H,8-11H2,(H2,24,25,29)(H,26,28,30)
• InChIKey: PZIFVOQGKFPVQN-UHFFFAOYSA-N
• XLogP: 1.15
• TPSA: 148.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.51
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[4-[2-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]-1,3-thiazolidine-2,4-dione (CID 10226309) is 5-[4-[2-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[4-[2-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[4-[2-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Nc2ccc(CCNCC(O)COc3cccc4[nH]c(=O)[nH]c34)cc2)S1.

What is the InChIKey of 5-[4-[2-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]-1,3-thiazolidine-2,4-dione?

The InChIKey is PZIFVOQGKFPVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5S/c27-14(11-31-16-3-1-2-15-17(16)25-20(29)24-15)10-22-9-8-12-4-6-13(7-5-12)23-19-18(28)26-21(30)32-19/h1-7,14,19,22-23,27H,8-11H2,(H2,24,25,29)(H,26,28,30).

What are the key properties of 5-[4-[2-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]-1,3-thiazolidine-2,4-dione?

5-[4-[2-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]-1,3-thiazolidine-2,4-dione has a molecular weight of 457.51 g/mol, XLogP of 1.15, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10226309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).