3-hydroxy-1,1-dioxo-5-[2-phenylmethoxy-4-[[2-(sulfinatoamino)phenyl]methyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazole

C27H32N3O6S2Si- — CID 123938823

About 3-hydroxy-1,1-dioxo-5-[2-phenylmethoxy-4-[[2-(sulfinatoamino)phenyl]methyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazole

3-hydroxy-1,1-dioxo-5-[2-phenylmethoxy-4-[[2-(sulfinatoamino)phenyl]methyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazole (PubChem CID 123938823) has the molecular formula C27H32N3O6S2Si- and a molecular weight of 586.79 g/mol. Its IUPAC name is 3-hydroxy-1,1-dioxo-5-[2-phenylmethoxy-4-[[2-(sulfinatoamino)phenyl]methyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazole.

Molecular Properties

• Compound Name: 3-hydroxy-1,1-dioxo-5-[2-phenylmethoxy-4-[[2-(sulfinatoamino)phenyl]methyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazole
• PubChem CID: 123938823
• Molecular Formula: C27H32N3O6S2Si-
• Molecular Weight: 586.79 g/mol
• Exact Mass: 586.15
• IUPAC Name: 3-hydroxy-1,1-dioxo-5-[2-phenylmethoxy-4-[[2-(sulfinatoamino)phenyl]methyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazole
• SMILES: C[Si](C)(C)CCN1C(O)=CN(c2ccc(Cc3ccccc3NS(=O)[O-])cc2OCc2ccccc2)S1(=O)=O
• InChI: InChI=1S/C27H33N3O6S2Si/c1-39(2,3)16-15-29-27(31)19-30(38(29,34)35)25-14-13-22(17-23-11-7-8-12-24(23)28-37(32)33)18-26(25)36-20-21-9-5-4-6-10-21/h4-14,18-19,28,31H,15-17,20H2,1-3H3,(H,32,33)/p-1
• InChIKey: VFEUJTMJQDRXLR-UHFFFAOYSA-M
• XLogP: 5.12
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.79
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1,1-dioxo-5-[2-phenylmethoxy-4-[[2-(sulfinatoamino)phenyl]methyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazole?

The IUPAC name of 3-hydroxy-1,1-dioxo-5-[2-phenylmethoxy-4-[[2-(sulfinatoamino)phenyl]methyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazole (CID 123938823) is 3-hydroxy-1,1-dioxo-5-[2-phenylmethoxy-4-[[2-(sulfinatoamino)phenyl]methyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazole.

What is the SMILES notation for 3-hydroxy-1,1-dioxo-5-[2-phenylmethoxy-4-[[2-(sulfinatoamino)phenyl]methyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazole?

The canonical SMILES for 3-hydroxy-1,1-dioxo-5-[2-phenylmethoxy-4-[[2-(sulfinatoamino)phenyl]methyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazole is C[Si](C)(C)CCN1C(O)=CN(c2ccc(Cc3ccccc3NS(=O)[O-])cc2OCc2ccccc2)S1(=O)=O.

What is the InChIKey of 3-hydroxy-1,1-dioxo-5-[2-phenylmethoxy-4-[[2-(sulfinatoamino)phenyl]methyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazole?

The InChIKey is VFEUJTMJQDRXLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H33N3O6S2Si/c1-39(2,3)16-15-29-27(31)19-30(38(29,34)35)25-14-13-22(17-23-11-7-8-12-24(23)28-37(32)33)18-26(25)36-20-21-9-5-4-6-10-21/h4-14,18-19,28,31H,15-17,20H2,1-3H3,(H,32,33)/p-1.

What are the key properties of 3-hydroxy-1,1-dioxo-5-[2-phenylmethoxy-4-[[2-(sulfinatoamino)phenyl]methyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazole?

3-hydroxy-1,1-dioxo-5-[2-phenylmethoxy-4-[[2-(sulfinatoamino)phenyl]methyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazole has a molecular weight of 586.79 g/mol, XLogP of 5.12, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-1,1-dioxo-5-[2-phenylmethoxy-4-[[2-(sulfinatoamino)phenyl]methyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazole is sourced from PubChem (CID 123938823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).