2-[2-methyl-1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

C33H37N3O5SSi — CID 54448635

About 2-[2-methyl-1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

2-[2-methyl-1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 54448635) has the molecular formula C33H37N3O5SSi and a molecular weight of 615.83 g/mol. Its IUPAC name is 2-[2-methyl-1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-methyl-1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• PubChem CID: 54448635
• Molecular Formula: C33H37N3O5SSi
• Molecular Weight: 615.83 g/mol
• Exact Mass: 615.22
• IUPAC Name: 2-[2-methyl-1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• SMILES: CC(C)(ON=C(C(=O)O)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1)C(=O)OCC[Si](C)(C)C
• InChI: InChI=1S/C33H37N3O5SSi/c1-32(2,30(39)40-21-22-43(3,4)5)41-36-28(29(37)38)27-23-42-31(34-27)35-33(24-15-9-6-10-16-24,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,23H,21-22H2,1-5H3,(H,34,35)(H,37,38)
• InChIKey: WTISPZMIBDXFOW-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 110.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.83
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The IUPAC name of 2-[2-methyl-1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (CID 54448635) is 2-[2-methyl-1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

What is the SMILES notation for 2-[2-methyl-1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The canonical SMILES for 2-[2-methyl-1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is CC(C)(ON=C(C(=O)O)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1)C(=O)OCC[Si](C)(C)C.

What is the InChIKey of 2-[2-methyl-1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The InChIKey is WTISPZMIBDXFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O5SSi/c1-32(2,30(39)40-21-22-43(3,4)5)41-36-28(29(37)38)27-23-42-31(34-27)35-33(24-15-9-6-10-16-24,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,23H,21-22H2,1-5H3,(H,34,35)(H,37,38).

What are the key properties of 2-[2-methyl-1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

2-[2-methyl-1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 615.83 g/mol, XLogP of 7.01, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methyl-1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 54448635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).