(2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2S)-5-(2,5-difluorophenyl)-2-(methoxymethoxymethyl)-2-phenyl-1,3,4-thiadiazol-3-yl]propan-1-one

C36H38F2N2O4SSi — CID 67214967

About (2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2S)-5-(2,5-difluorophenyl)-2-(methoxymethoxymethyl)-2-phenyl-1,3,4-thiadiazol-3-yl]propan-1-one

(2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2S)-5-(2,5-difluorophenyl)-2-(methoxymethoxymethyl)-2-phenyl-1,3,4-thiadiazol-3-yl]propan-1-one (PubChem CID 67214967) has the molecular formula C36H38F2N2O4SSi and a molecular weight of 660.86 g/mol. Its IUPAC name is (2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2S)-5-(2,5-difluorophenyl)-2-(methoxymethoxymethyl)-2-phenyl-1,3,4-thiadiazol-3-yl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2S)-5-(2,5-difluorophenyl)-2-(methoxymethoxymethyl)-2-phenyl-1,3,4-thiadiazol-3-yl]propan-1-one
• PubChem CID: 67214967
• Molecular Formula: C36H38F2N2O4SSi
• Molecular Weight: 660.86 g/mol
• Exact Mass: 660.23
• IUPAC Name: (2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2S)-5-(2,5-difluorophenyl)-2-(methoxymethoxymethyl)-2-phenyl-1,3,4-thiadiazol-3-yl]propan-1-one
• SMILES: COCOC[C@]1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C36H38F2N2O4SSi/c1-26(44-46(35(2,3)4,29-17-11-7-12-18-29)30-19-13-8-14-20-30)34(41)40-36(24-43-25-42-5,27-15-9-6-10-16-27)45-33(39-40)31-23-28(37)21-22-32(31)38/h6-23,26H,24-25H2,1-5H3/t26-,36+/m0/s1
• InChIKey: SHLZBEURZXAENZ-RGJYROARSA-N
• XLogP: 6.64
• TPSA: 60.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.86
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2S)-5-(2,5-difluorophenyl)-2-(methoxymethoxymethyl)-2-phenyl-1,3,4-thiadiazol-3-yl]propan-1-one?

The IUPAC name of (2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2S)-5-(2,5-difluorophenyl)-2-(methoxymethoxymethyl)-2-phenyl-1,3,4-thiadiazol-3-yl]propan-1-one (CID 67214967) is (2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2S)-5-(2,5-difluorophenyl)-2-(methoxymethoxymethyl)-2-phenyl-1,3,4-thiadiazol-3-yl]propan-1-one.

What is the SMILES notation for (2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2S)-5-(2,5-difluorophenyl)-2-(methoxymethoxymethyl)-2-phenyl-1,3,4-thiadiazol-3-yl]propan-1-one?

The canonical SMILES for (2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2S)-5-(2,5-difluorophenyl)-2-(methoxymethoxymethyl)-2-phenyl-1,3,4-thiadiazol-3-yl]propan-1-one is COCOC[C@]1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of (2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2S)-5-(2,5-difluorophenyl)-2-(methoxymethoxymethyl)-2-phenyl-1,3,4-thiadiazol-3-yl]propan-1-one?

The InChIKey is SHLZBEURZXAENZ-RGJYROARSA-N. The full InChI is InChI=1S/C36H38F2N2O4SSi/c1-26(44-46(35(2,3)4,29-17-11-7-12-18-29)30-19-13-8-14-20-30)34(41)40-36(24-43-25-42-5,27-15-9-6-10-16-27)45-33(39-40)31-23-28(37)21-22-32(31)38/h6-23,26H,24-25H2,1-5H3/t26-,36+/m0/s1.

What are the key properties of (2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2S)-5-(2,5-difluorophenyl)-2-(methoxymethoxymethyl)-2-phenyl-1,3,4-thiadiazol-3-yl]propan-1-one?

(2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2S)-5-(2,5-difluorophenyl)-2-(methoxymethoxymethyl)-2-phenyl-1,3,4-thiadiazol-3-yl]propan-1-one has a molecular weight of 660.86 g/mol, XLogP of 6.64, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2S)-5-(2,5-difluorophenyl)-2-(methoxymethoxymethyl)-2-phenyl-1,3,4-thiadiazol-3-yl]propan-1-one is sourced from PubChem (CID 67214967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).