methyl (1Z)-2-[4-bromo-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-fluorophenyl]-N-methoxycarbonylethanimidothioate

C31H43BrFN3O5SSi — CID 59511905

IUPACmethyl (1Z)-2-[4-bromo-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-fluorophenyl]-N-methoxycarbonylethanimidothioate
SMILESCCc1cc(O[Si](C)(C)C(C)(C)C)c(F)c(C(=N/c2ccc(Br)c(CNC(=O)OC(C)(C)C)c2)/C(=N/C(=O)OC)SC)c1
InChIInChI=1S/C31H43BrFN3O5SSi/c1-12-19-15-22(25(33)24(16-19)41-43(10,11)31(5,6)7)26(27(42-9)36-29(38)39-8)35-21-13-14-23(32)20(17-21)18-34-28(37)40-30(2,3)4/h13-17H,12,18H2,1-11H3,(H,34,37)/b35-26-,36-27-
InChIKeyRKDKKEBIDNWTAJ-APKAYSKISA-N
MW696.76 g/mol
LogP9.21
Rot. Bonds8

About methyl (1Z)-2-[4-bromo-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-fluorophenyl]-N-methoxycarbonylethanimidothioate

methyl (1Z)-2-[4-bromo-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-fluorophenyl]-N-methoxycarbonylethanimidothioate (PubChem CID 59511905) has the molecular formula C31H43BrFN3O5SSi and a molecular weight of 696.76 g/mol. Its IUPAC name is methyl (1Z)-2-[4-bromo-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-fluorophenyl]-N-methoxycarbonylethanimidothioate.

Molecular Properties

Compound Namemethyl (1Z)-2-[4-bromo-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-fluorophenyl]-N-methoxycarbonylethanimidothioate
PubChem CID59511905
Molecular FormulaC31H43BrFN3O5SSi
Molecular Weight696.76 g/mol
Exact Mass695.19
IUPAC Namemethyl (1Z)-2-[4-bromo-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-fluorophenyl]-N-methoxycarbonylethanimidothioate
SMILESCCc1cc(O[Si](C)(C)C(C)(C)C)c(F)c(C(=N/c2ccc(Br)c(CNC(=O)OC(C)(C)C)c2)/C(=N/C(=O)OC)SC)c1
InChIInChI=1S/C31H43BrFN3O5SSi/c1-12-19-15-22(25(33)24(16-19)41-43(10,11)31(5,6)7)26(27(42-9)36-29(38)39-8)35-21-13-14-23(32)20(17-21)18-34-28(37)40-30(2,3)4/h13-17H,12,18H2,1-11H3,(H,34,37)/b35-26-,36-27-
InChIKeyRKDKKEBIDNWTAJ-APKAYSKISA-N
XLogP9.21
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.76
LogP ≤ 59.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-2-[4-bromo-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-fluorophenyl]-N-methoxycarbonylethanimidothioate?
The IUPAC name of methyl (1Z)-2-[4-bromo-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-fluorophenyl]-N-methoxycarbonylethanimidothioate (CID 59511905) is methyl (1Z)-2-[4-bromo-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-fluorophenyl]-N-methoxycarbonylethanimidothioate.
What is the SMILES notation for methyl (1Z)-2-[4-bromo-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-fluorophenyl]-N-methoxycarbonylethanimidothioate?
The canonical SMILES for methyl (1Z)-2-[4-bromo-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-fluorophenyl]-N-methoxycarbonylethanimidothioate is CCc1cc(O[Si](C)(C)C(C)(C)C)c(F)c(C(=N/c2ccc(Br)c(CNC(=O)OC(C)(C)C)c2)/C(=N/C(=O)OC)SC)c1.
What is the InChIKey of methyl (1Z)-2-[4-bromo-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-fluorophenyl]-N-methoxycarbonylethanimidothioate?
The InChIKey is RKDKKEBIDNWTAJ-APKAYSKISA-N. The full InChI is InChI=1S/C31H43BrFN3O5SSi/c1-12-19-15-22(25(33)24(16-19)41-43(10,11)31(5,6)7)26(27(42-9)36-29(38)39-8)35-21-13-14-23(32)20(17-21)18-34-28(37)40-30(2,3)4/h13-17H,12,18H2,1-11H3,(H,34,37)/b35-26-,36-27-.
What are the key properties of methyl (1Z)-2-[4-bromo-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-fluorophenyl]-N-methoxycarbonylethanimidothioate?
methyl (1Z)-2-[4-bromo-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-fluorophenyl]-N-methoxycarbonylethanimidothioate has a molecular weight of 696.76 g/mol, XLogP of 9.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-2-[4-bromo-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-fluorophenyl]-N-methoxycarbonylethanimidothioate is sourced from PubChem (CID 59511905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).