methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate

C26H29FN4O6S — CID 59511903

IUPACmethyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
SMILESCOC(=O)/N=C(SC)/C(=N\c1ccc(C#N)c(CNC(=O)OC(C)(C)C)c1)c1cc(OC)c(OC)cc1F
InChIInChI=1S/C26H29FN4O6S/c1-26(2,3)37-24(32)29-14-16-10-17(9-8-15(16)13-28)30-22(23(38-7)31-25(33)36-6)18-11-20(34-4)21(35-5)12-19(18)27/h8-12H,14H2,1-7H3,(H,29,32)/b30-22-,31-23-
InChIKeyZGJNBQPIWBHCPI-USBDYYCYSA-N
MW544.61 g/mol
LogP5.39
Rot. Bonds7

About methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate

methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate (PubChem CID 59511903) has the molecular formula C26H29FN4O6S and a molecular weight of 544.61 g/mol. Its IUPAC name is methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate.

Molecular Properties

Compound Namemethyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
PubChem CID59511903
Molecular FormulaC26H29FN4O6S
Molecular Weight544.61 g/mol
Exact Mass544.18
IUPAC Namemethyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
SMILESCOC(=O)/N=C(SC)/C(=N\c1ccc(C#N)c(CNC(=O)OC(C)(C)C)c1)c1cc(OC)c(OC)cc1F
InChIInChI=1S/C26H29FN4O6S/c1-26(2,3)37-24(32)29-14-16-10-17(9-8-15(16)13-28)30-22(23(38-7)31-25(33)36-6)18-11-20(34-4)21(35-5)12-19(18)27/h8-12H,14H2,1-7H3,(H,29,32)/b30-22-,31-23-
InChIKeyZGJNBQPIWBHCPI-USBDYYCYSA-N
XLogP5.39
TPSA131.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.61
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate with MolForge

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Related Compounds

(2-Cyano-5-{[cyano-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino}benzyl) carbamic Acid t-Butyl Ester
CID 25232592
methyl (1Z)-2-[4-bromo-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
CID 59511818
methyl (1Z)-2-[4-cyano-3-[(2-trimethylsilylethoxycarbonylamino)methyl]phenyl]imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
CID 59511833
tert-butyl N-[[5-[[2-amino-1-(2-fluoro-4,5-dimethoxyphenyl)-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate
CID 59511847
methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(5-fluoro-8-methoxy-3,4-dihydro-2H-chromen-6-yl)-N-methoxycarbonylethanimidothioate
CID 59511868
methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(5-ethyl-2-fluoro-3-hydroxyphenyl)-N-methoxycarbonylethanimidothioate
CID 59511874
methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[5-ethyl-2-fluoro-3-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]-N-methoxycarbonylethanimidothioate
CID 59511885
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
methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[2-fluoro-5-methoxy-3-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]-N-methoxycarbonylethanimidothioate
CID 59511919
methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]-N-methoxycarbonylethanimidothioate
CID 59511922
methyl (1Z)-2-(4-cyano-2-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
CID 59516841
methyl (1Z)-2-(4-cyano-3-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
CID 59516953

Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate?
The IUPAC name of methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate (CID 59511903) is methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate.
What is the SMILES notation for methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate?
The canonical SMILES for methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate is COC(=O)/N=C(SC)/C(=N\c1ccc(C#N)c(CNC(=O)OC(C)(C)C)c1)c1cc(OC)c(OC)cc1F.
What is the InChIKey of methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate?
The InChIKey is ZGJNBQPIWBHCPI-USBDYYCYSA-N. The full InChI is InChI=1S/C26H29FN4O6S/c1-26(2,3)37-24(32)29-14-16-10-17(9-8-15(16)13-28)30-22(23(38-7)31-25(33)36-6)18-11-20(34-4)21(35-5)12-19(18)27/h8-12H,14H2,1-7H3,(H,29,32)/b30-22-,31-23-.
What are the key properties of methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate?
methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate has a molecular weight of 544.61 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate is sourced from PubChem (CID 59511903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).