5-(4-iodo-2-phenylmethoxyphenyl)-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one

C20H25IN2O4SSi — CID 66756937

About 5-(4-iodo-2-phenylmethoxyphenyl)-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one

5-(4-iodo-2-phenylmethoxyphenyl)-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one (PubChem CID 66756937) has the molecular formula C20H25IN2O4SSi and a molecular weight of 544.49 g/mol. Its IUPAC name is 5-(4-iodo-2-phenylmethoxyphenyl)-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one.

Molecular Properties

• Compound Name: 5-(4-iodo-2-phenylmethoxyphenyl)-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one
• PubChem CID: 66756937
• Molecular Formula: C20H25IN2O4SSi
• Molecular Weight: 544.49 g/mol
• Exact Mass: 544.03
• IUPAC Name: 5-(4-iodo-2-phenylmethoxyphenyl)-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one
• SMILES: C[Si](C)(C)CCN1C(=O)CN(c2ccc(I)cc2OCc2ccccc2)S1(=O)=O
• InChI: InChI=1S/C20H25IN2O4SSi/c1-29(2,3)12-11-22-20(24)14-23(28(22,25)26)18-10-9-17(21)13-19(18)27-15-16-7-5-4-6-8-16/h4-10,13H,11-12,14-15H2,1-3H3
• InChIKey: UMPCRQWRRIQOMZ-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.49
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-iodo-2-phenylmethoxyphenyl)-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one?

The IUPAC name of 5-(4-iodo-2-phenylmethoxyphenyl)-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one (CID 66756937) is 5-(4-iodo-2-phenylmethoxyphenyl)-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one.

What is the SMILES notation for 5-(4-iodo-2-phenylmethoxyphenyl)-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one?

The canonical SMILES for 5-(4-iodo-2-phenylmethoxyphenyl)-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one is C[Si](C)(C)CCN1C(=O)CN(c2ccc(I)cc2OCc2ccccc2)S1(=O)=O.

What is the InChIKey of 5-(4-iodo-2-phenylmethoxyphenyl)-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one?

The InChIKey is UMPCRQWRRIQOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25IN2O4SSi/c1-29(2,3)12-11-22-20(24)14-23(28(22,25)26)18-10-9-17(21)13-19(18)27-15-16-7-5-4-6-8-16/h4-10,13H,11-12,14-15H2,1-3H3.

What are the key properties of 5-(4-iodo-2-phenylmethoxyphenyl)-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one?

5-(4-iodo-2-phenylmethoxyphenyl)-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one has a molecular weight of 544.49 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-iodo-2-phenylmethoxyphenyl)-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 66756937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).