methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]-N-methoxycarbonylethanimidothioate

C35H49FN4O5SSi — CID 59511908

About methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]-N-methoxycarbonylethanimidothioate

methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]-N-methoxycarbonylethanimidothioate (PubChem CID 59511908) has the molecular formula C35H49FN4O5SSi and a molecular weight of 684.95 g/mol. Its IUPAC name is methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]-N-methoxycarbonylethanimidothioate.

Molecular Properties

• Compound Name: methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]-N-methoxycarbonylethanimidothioate
• PubChem CID: 59511908
• Molecular Formula: C35H49FN4O5SSi
• Molecular Weight: 684.95 g/mol
• Exact Mass: 684.32
• IUPAC Name: methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]-N-methoxycarbonylethanimidothioate
• SMILES: CCc1cc(O[Si](C(C)C)(C(C)C)C(C)C)c(F)c(C(=N/c2ccc(C#N)c(CNC(=O)OC(C)(C)C)c2)/C(=N/C(=O)OC)SC)c1
• InChI: InChI=1S/C35H49FN4O5SSi/c1-13-24-16-28(30(36)29(17-24)45-47(21(2)3,22(4)5)23(6)7)31(32(46-12)40-34(42)43-11)39-27-15-14-25(19-37)26(18-27)20-38-33(41)44-35(8,9)10/h14-18,21-23H,13,20H2,1-12H3,(H,38,41)/b39-31-,40-32-
• InChIKey: VLOORPIMCAELJX-XBVPDJNRSA-N
• XLogP: 9.49
• TPSA: 122.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.95
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	1
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': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]-N-methoxycarbonylethanimidothioate?

The IUPAC name of methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]-N-methoxycarbonylethanimidothioate (CID 59511908) is methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]-N-methoxycarbonylethanimidothioate.

What is the SMILES notation for methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]-N-methoxycarbonylethanimidothioate?

The canonical SMILES for methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]-N-methoxycarbonylethanimidothioate is CCc1cc(O[Si](C(C)C)(C(C)C)C(C)C)c(F)c(C(=N/c2ccc(C#N)c(CNC(=O)OC(C)(C)C)c2)/C(=N/C(=O)OC)SC)c1.

What is the InChIKey of methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]-N-methoxycarbonylethanimidothioate?

The InChIKey is VLOORPIMCAELJX-XBVPDJNRSA-N. The full InChI is InChI=1S/C35H49FN4O5SSi/c1-13-24-16-28(30(36)29(17-24)45-47(21(2)3,22(4)5)23(6)7)31(32(46-12)40-34(42)43-11)39-27-15-14-25(19-37)26(18-27)20-38-33(41)44-35(8,9)10/h14-18,21-23H,13,20H2,1-12H3,(H,38,41)/b39-31-,40-32-.

What are the key properties of methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]-N-methoxycarbonylethanimidothioate?

methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]-N-methoxycarbonylethanimidothioate has a molecular weight of 684.95 g/mol, XLogP of 9.49, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]-N-methoxycarbonylethanimidothioate is sourced from PubChem (CID 59511908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).