5-[[4-[2-[2-(3,5-dimethyl-4-phosphanyloxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione

C26H25N2O5PS2 — CID 59768061

About 5-[[4-[2-[2-(3,5-dimethyl-4-phosphanyloxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[2-[2-(3,5-dimethyl-4-phosphanyloxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 59768061) has the molecular formula C26H25N2O5PS2 and a molecular weight of 540.60 g/mol. Its IUPAC name is 5-[[4-[2-[2-(3,5-dimethyl-4-phosphanyloxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[2-[2-(3,5-dimethyl-4-phosphanyloxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 59768061
• Molecular Formula: C26H25N2O5PS2
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.09
• IUPAC Name: 5-[[4-[2-[2-(3,5-dimethyl-4-phosphanyloxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cc(-c2nc(CCOc3ccc(CC4SC(=O)NC4=O)c4sccc34)c(C)o2)cc(C)c1OP
• InChI: InChI=1S/C26H25N2O5PS2/c1-13-10-17(11-14(2)22(13)33-34)25-27-19(15(3)32-25)6-8-31-20-5-4-16(23-18(20)7-9-35-23)12-21-24(29)28-26(30)36-21/h4-5,7,9-11,21H,6,8,12,34H2,1-3H3,(H,28,29,30)
• InChIKey: YEOAQBLTDUCVDT-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 90.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[2-(3,5-dimethyl-4-phosphanyloxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[4-[2-[2-(3,5-dimethyl-4-phosphanyloxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 59768061) is 5-[[4-[2-[2-(3,5-dimethyl-4-phosphanyloxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[4-[2-[2-(3,5-dimethyl-4-phosphanyloxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[4-[2-[2-(3,5-dimethyl-4-phosphanyloxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione is Cc1cc(-c2nc(CCOc3ccc(CC4SC(=O)NC4=O)c4sccc34)c(C)o2)cc(C)c1OP.

What is the InChIKey of 5-[[4-[2-[2-(3,5-dimethyl-4-phosphanyloxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is YEOAQBLTDUCVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N2O5PS2/c1-13-10-17(11-14(2)22(13)33-34)25-27-19(15(3)32-25)6-8-31-20-5-4-16(23-18(20)7-9-35-23)12-21-24(29)28-26(30)36-21/h4-5,7,9-11,21H,6,8,12,34H2,1-3H3,(H,28,29,30).

What are the key properties of 5-[[4-[2-[2-(3,5-dimethyl-4-phosphanyloxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione?

5-[[4-[2-[2-(3,5-dimethyl-4-phosphanyloxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 540.60 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-[2-(3,5-dimethyl-4-phosphanyloxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-1-benzothiophen-7-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 59768061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).