5-[[4-[2-[1,3-benzothiazol-2-yl(benzyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C26H23N3O3S2 — CID 10206619

About 5-[[4-[2-[1,3-benzothiazol-2-yl(benzyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[2-[1,3-benzothiazol-2-yl(benzyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 10206619) has the molecular formula C26H23N3O3S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 5-[[4-[2-[1,3-benzothiazol-2-yl(benzyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[2-[1,3-benzothiazol-2-yl(benzyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 10206619
• Molecular Formula: C26H23N3O3S2
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.12
• IUPAC Name: 5-[[4-[2-[1,3-benzothiazol-2-yl(benzyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)C(Cc2ccc(OCCN(Cc3ccccc3)c3nc4ccccc4s3)cc2)S1
• InChI: InChI=1S/C26H23N3O3S2/c30-24-23(34-26(31)28-24)16-18-10-12-20(13-11-18)32-15-14-29(17-19-6-2-1-3-7-19)25-27-21-8-4-5-9-22(21)33-25/h1-13,23H,14-17H2,(H,28,30,31)
• InChIKey: PGYRMYURHJSMQI-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[1,3-benzothiazol-2-yl(benzyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[4-[2-[1,3-benzothiazol-2-yl(benzyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 10206619) is 5-[[4-[2-[1,3-benzothiazol-2-yl(benzyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[4-[2-[1,3-benzothiazol-2-yl(benzyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[4-[2-[1,3-benzothiazol-2-yl(benzyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc(OCCN(Cc3ccccc3)c3nc4ccccc4s3)cc2)S1.

What is the InChIKey of 5-[[4-[2-[1,3-benzothiazol-2-yl(benzyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is PGYRMYURHJSMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S2/c30-24-23(34-26(31)28-24)16-18-10-12-20(13-11-18)32-15-14-29(17-19-6-2-1-3-7-19)25-27-21-8-4-5-9-22(21)33-25/h1-13,23H,14-17H2,(H,28,30,31).

What are the key properties of 5-[[4-[2-[1,3-benzothiazol-2-yl(benzyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

5-[[4-[2-[1,3-benzothiazol-2-yl(benzyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 489.62 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-[1,3-benzothiazol-2-yl(benzyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10206619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).