[(1R,2S)-1-(4-bromo-1,3-thiazol-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethyl] methanesulfonate

C18H26BrNO4S2Si — CID 11677606

About [(1R,2S)-1-(4-bromo-1,3-thiazol-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethyl] methanesulfonate

[(1R,2S)-1-(4-bromo-1,3-thiazol-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethyl] methanesulfonate (PubChem CID 11677606) has the molecular formula C18H26BrNO4S2Si and a molecular weight of 492.53 g/mol. Its IUPAC name is [(1R,2S)-1-(4-bromo-1,3-thiazol-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethyl] methanesulfonate.

Molecular Properties

• Compound Name: [(1R,2S)-1-(4-bromo-1,3-thiazol-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethyl] methanesulfonate
• PubChem CID: 11677606
• Molecular Formula: C18H26BrNO4S2Si
• Molecular Weight: 492.53 g/mol
• Exact Mass: 491.03
• IUPAC Name: [(1R,2S)-1-(4-bromo-1,3-thiazol-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethyl] methanesulfonate
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H](c1ccccc1)[C@@H](OS(C)(=O)=O)c1nc(Br)cs1
• InChI: InChI=1S/C18H26BrNO4S2Si/c1-18(2,3)27(5,6)24-15(13-10-8-7-9-11-13)16(23-26(4,21)22)17-20-14(19)12-25-17/h7-12,15-16H,1-6H3/t15-,16+/m0/s1
• InChIKey: DMBORRKRVZEJLO-JKSUJKDBSA-N
• XLogP: 5.69
• TPSA: 65.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.53
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(4-bromo-1,3-thiazol-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethyl] methanesulfonate?

The IUPAC name of [(1R,2S)-1-(4-bromo-1,3-thiazol-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethyl] methanesulfonate (CID 11677606) is [(1R,2S)-1-(4-bromo-1,3-thiazol-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethyl] methanesulfonate.

What is the SMILES notation for [(1R,2S)-1-(4-bromo-1,3-thiazol-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethyl] methanesulfonate?

The canonical SMILES for [(1R,2S)-1-(4-bromo-1,3-thiazol-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethyl] methanesulfonate is CC(C)(C)[Si](C)(C)O[C@@H](c1ccccc1)[C@@H](OS(C)(=O)=O)c1nc(Br)cs1.

What is the InChIKey of [(1R,2S)-1-(4-bromo-1,3-thiazol-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethyl] methanesulfonate?

The InChIKey is DMBORRKRVZEJLO-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H26BrNO4S2Si/c1-18(2,3)27(5,6)24-15(13-10-8-7-9-11-13)16(23-26(4,21)22)17-20-14(19)12-25-17/h7-12,15-16H,1-6H3/t15-,16+/m0/s1.

What are the key properties of [(1R,2S)-1-(4-bromo-1,3-thiazol-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethyl] methanesulfonate?

[(1R,2S)-1-(4-bromo-1,3-thiazol-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethyl] methanesulfonate has a molecular weight of 492.53 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-1-(4-bromo-1,3-thiazol-2-yl)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethyl] methanesulfonate is sourced from PubChem (CID 11677606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).