methyl 2-[3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-2-fluoro-5-methoxyphenyl]-N-(methoxymethoxymethyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate

C31H43FN4O6SSi — CID 147820182

About methyl 2-[3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-2-fluoro-5-methoxyphenyl]-N-(methoxymethoxymethyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate

methyl 2-[3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-2-fluoro-5-methoxyphenyl]-N-(methoxymethoxymethyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate (PubChem CID 147820182) has the molecular formula C31H43FN4O6SSi and a molecular weight of 646.86 g/mol. Its IUPAC name is methyl 2-[3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-2-fluoro-5-methoxyphenyl]-N-(methoxymethoxymethyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate.

Molecular Properties

• Compound Name: methyl 2-[3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-2-fluoro-5-methoxyphenyl]-N-(methoxymethoxymethyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate
• PubChem CID: 147820182
• Molecular Formula: C31H43FN4O6SSi
• Molecular Weight: 646.86 g/mol
• Exact Mass: 646.27
• IUPAC Name: methyl 2-[3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-2-fluoro-5-methoxyphenyl]-N-(methoxymethoxymethyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate
• SMILES: COCOCN=C(SC)/C(=N\c1ccc(-c2noc(C)n2)cc1)c1cc(OC)cc(O[C@@H](C)CO[Si](C)(C)C(C)(C)C)c1F
• InChI: InChI=1S/C31H43FN4O6SSi/c1-20(17-40-44(9,10)31(3,4)5)41-26-16-24(38-7)15-25(27(26)32)28(30(43-8)33-18-39-19-37-6)35-23-13-11-22(12-14-23)29-34-21(2)42-36-29/h11-16,20H,17-19H2,1-10H3/b33-30?,35-28-/t20-/m0/s1
• InChIKey: HPBUMXBROZRKSC-KNTWECOMSA-N
• XLogP: 7.44
• TPSA: 109.79 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	646.86
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-2-fluoro-5-methoxyphenyl]-N-(methoxymethoxymethyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate?

The IUPAC name of methyl 2-[3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-2-fluoro-5-methoxyphenyl]-N-(methoxymethoxymethyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate (CID 147820182) is methyl 2-[3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-2-fluoro-5-methoxyphenyl]-N-(methoxymethoxymethyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate.

What is the SMILES notation for methyl 2-[3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-2-fluoro-5-methoxyphenyl]-N-(methoxymethoxymethyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate?

The canonical SMILES for methyl 2-[3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-2-fluoro-5-methoxyphenyl]-N-(methoxymethoxymethyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate is COCOCN=C(SC)/C(=N\c1ccc(-c2noc(C)n2)cc1)c1cc(OC)cc(O[C@@H](C)CO[Si](C)(C)C(C)(C)C)c1F.

What is the InChIKey of methyl 2-[3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-2-fluoro-5-methoxyphenyl]-N-(methoxymethoxymethyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate?

The InChIKey is HPBUMXBROZRKSC-KNTWECOMSA-N. The full InChI is InChI=1S/C31H43FN4O6SSi/c1-20(17-40-44(9,10)31(3,4)5)41-26-16-24(38-7)15-25(27(26)32)28(30(43-8)33-18-39-19-37-6)35-23-13-11-22(12-14-23)29-34-21(2)42-36-29/h11-16,20H,17-19H2,1-10H3/b33-30?,35-28-/t20-/m0/s1.

What are the key properties of methyl 2-[3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-2-fluoro-5-methoxyphenyl]-N-(methoxymethoxymethyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate?

methyl 2-[3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-2-fluoro-5-methoxyphenyl]-N-(methoxymethoxymethyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate has a molecular weight of 646.86 g/mol, XLogP of 7.44, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-2-fluoro-5-methoxyphenyl]-N-(methoxymethoxymethyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate is sourced from PubChem (CID 147820182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).