methyl (1Z)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate

C27H34N4O5SSi — CID 59517416

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

methyl (1Z)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate (PubChem CID 59517416) has the molecular formula C27H34N4O5SSi and a molecular weight of 554.75 g/mol. Its IUPAC name is methyl (1Z)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate.

Molecular Properties

• Compound Name: methyl (1Z)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate
• PubChem CID: 59517416
• Molecular Formula: C27H34N4O5SSi
• Molecular Weight: 554.75 g/mol
• Exact Mass: 554.20
• IUPAC Name: methyl (1Z)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate
• SMILES: COC(=O)/N=C(SC)/C(=N\c1ccc(-c2noc(C)n2)cc1)c1ccc(O[Si](C)(C)C(C)(C)C)c(OC)c1
• InChI: InChI=1S/C27H34N4O5SSi/c1-17-28-24(31-35-17)18-10-13-20(14-11-18)29-23(25(37-7)30-26(32)34-6)19-12-15-21(22(16-19)33-5)36-38(8,9)27(2,3)4/h10-16H,1-9H3/b29-23-,30-25-
• InChIKey: AUORNQSTJTTYLN-UGLMQBQPSA-N
• XLogP: 7.09
• TPSA: 108.40 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.75
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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 (1Z)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate?

The IUPAC name of methyl (1Z)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate (CID 59517416) is methyl (1Z)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate.

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

The canonical SMILES for methyl (1Z)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate is COC(=O)/N=C(SC)/C(=N\c1ccc(-c2noc(C)n2)cc1)c1ccc(O[Si](C)(C)C(C)(C)C)c(OC)c1.

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

The InChIKey is AUORNQSTJTTYLN-UGLMQBQPSA-N. The full InChI is InChI=1S/C27H34N4O5SSi/c1-17-28-24(31-35-17)18-10-13-20(14-11-18)29-23(25(37-7)30-26(32)34-6)19-12-15-21(22(16-19)33-5)36-38(8,9)27(2,3)4/h10-16H,1-9H3/b29-23-,30-25-.

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

methyl (1Z)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate has a molecular weight of 554.75 g/mol, XLogP of 7.09, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1Z)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate is sourced from PubChem (CID 59517416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).