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

C27H33FN4O6SSi — CID 59511833

IUPACmethyl (1Z)-2-[4-cyano-3-[(2-trimethylsilylethoxycarbonylamino)methyl]phenyl]imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
SMILESCOC(=O)/N=C(SC)/C(=N\c1ccc(C#N)c(CNC(=O)OCC[Si](C)(C)C)c1)c1cc(OC)cc(OC)c1F
InChIInChI=1S/C27H33FN4O6SSi/c1-35-20-13-21(23(28)22(14-20)36-2)24(25(39-4)32-27(34)37-3)31-19-9-8-17(15-29)18(12-19)16-30-26(33)38-10-11-40(5,6)7/h8-9,12-14H,10-11,16H2,1-7H3,(H,30,33)/b31-24-,32-25-
InChIKeyJSOYZPABUZVOQJ-HOELXUHLSA-N
MW588.73 g/mol
LogP5.93
Rot. Bonds10

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

methyl (1Z)-2-[4-cyano-3-[(2-trimethylsilylethoxycarbonylamino)methyl]phenyl]imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate (PubChem CID 59511833) has the molecular formula C27H33FN4O6SSi and a molecular weight of 588.73 g/mol. Its IUPAC name is methyl (1Z)-2-[4-cyano-3-[(2-trimethylsilylethoxycarbonylamino)methyl]phenyl]imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate.

Molecular Properties

Compound Namemethyl (1Z)-2-[4-cyano-3-[(2-trimethylsilylethoxycarbonylamino)methyl]phenyl]imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
PubChem CID59511833
Molecular FormulaC27H33FN4O6SSi
Molecular Weight588.73 g/mol
Exact Mass588.19
IUPAC Namemethyl (1Z)-2-[4-cyano-3-[(2-trimethylsilylethoxycarbonylamino)methyl]phenyl]imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
SMILESCOC(=O)/N=C(SC)/C(=N\c1ccc(C#N)c(CNC(=O)OCC[Si](C)(C)C)c1)c1cc(OC)cc(OC)c1F
InChIInChI=1S/C27H33FN4O6SSi/c1-35-20-13-21(23(28)22(14-20)36-2)24(25(39-4)32-27(34)37-3)31-19-9-8-17(15-29)18(12-19)16-30-26(33)38-10-11-40(5,6)7/h8-9,12-14H,10-11,16H2,1-7H3,(H,30,33)/b31-24-,32-25-
InChIKeyJSOYZPABUZVOQJ-HOELXUHLSA-N
XLogP5.93
TPSA131.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.73
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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

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Related Compounds

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-[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-fluoro-5-methoxyphenyl]-2-(4-cyanophenyl)imino-N-methoxycarbonylethanimidothioate
CID 59517272
methyl (1Z)-2-(4-cyanophenyl)imino-2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-N-methoxycarbonylethanimidothioate
CID 59517392
methyl 2-(4-amino-3-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
CID 173489431
methyl 2-[(4-aminophenyl)methylimino]-2-(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methoxycarbonylethanimidothioate
CID 173480677
2-trimethylsilylethyl N-[(4-bromo-2-hydroxyphenyl)methyl]carbamate
CID 171525659
methyl 2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-2-imino-N-methoxycarbonylethanimidothioate
CID 173472100
2-(2-fluorophenyl)ethyl N-[(2,4-dimethoxyphenyl)methyl]carbamate
CID 6736700
2-trimethylsilylethyl N-[(2-bromo-5-nitrophenyl)methyl]carbamate
CID 25232597
8-(2-fluoro-3,5-dimethoxyphenyl)quinoxaline-5-carbonitrile
CID 59292917
methyl 2-[3-(cyanomethyl)-4,5-dimethoxyphenyl]-2-imino-N-methoxycarbonylethanimidothioate
CID 173472121
N-[(5-fluoro-2-methoxyphenyl)methyl]-3,5-dimethoxybenzamide
CID 110780162

Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-2-[4-cyano-3-[(2-trimethylsilylethoxycarbonylamino)methyl]phenyl]imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate?
The IUPAC name of methyl (1Z)-2-[4-cyano-3-[(2-trimethylsilylethoxycarbonylamino)methyl]phenyl]imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate (CID 59511833) is methyl (1Z)-2-[4-cyano-3-[(2-trimethylsilylethoxycarbonylamino)methyl]phenyl]imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate.
What is the SMILES notation for methyl (1Z)-2-[4-cyano-3-[(2-trimethylsilylethoxycarbonylamino)methyl]phenyl]imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate?
The canonical SMILES for methyl (1Z)-2-[4-cyano-3-[(2-trimethylsilylethoxycarbonylamino)methyl]phenyl]imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate is COC(=O)/N=C(SC)/C(=N\c1ccc(C#N)c(CNC(=O)OCC[Si](C)(C)C)c1)c1cc(OC)cc(OC)c1F.
What is the InChIKey of methyl (1Z)-2-[4-cyano-3-[(2-trimethylsilylethoxycarbonylamino)methyl]phenyl]imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate?
The InChIKey is JSOYZPABUZVOQJ-HOELXUHLSA-N. The full InChI is InChI=1S/C27H33FN4O6SSi/c1-35-20-13-21(23(28)22(14-20)36-2)24(25(39-4)32-27(34)37-3)31-19-9-8-17(15-29)18(12-19)16-30-26(33)38-10-11-40(5,6)7/h8-9,12-14H,10-11,16H2,1-7H3,(H,30,33)/b31-24-,32-25-.
What are the key properties of methyl (1Z)-2-[4-cyano-3-[(2-trimethylsilylethoxycarbonylamino)methyl]phenyl]imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate?
methyl (1Z)-2-[4-cyano-3-[(2-trimethylsilylethoxycarbonylamino)methyl]phenyl]imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate has a molecular weight of 588.73 g/mol, XLogP of 5.93, 10 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-trimethylsilylethoxycarbonylamino)methyl]phenyl]imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate is sourced from PubChem (CID 59511833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).