methyl (1Z)-2-[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-fluoro-5-methoxyphenyl]-2-(4-cyanophenyl)imino-N-methoxycarbonylethanimidothioate

C28H36FN3O5SSi — CID 59517272

IUPACmethyl (1Z)-2-[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-fluoro-5-methoxyphenyl]-2-(4-cyanophenyl)imino-N-methoxycarbonylethanimidothioate
SMILESCOC(=O)/N=C(SC)/C(=N\c1ccc(C#N)cc1)c1cc(OC)cc(OCCCO[Si](C)(C)C(C)(C)C)c1F
InChIInChI=1S/C28H36FN3O5SSi/c1-28(2,3)39(7,8)37-15-9-14-36-23-17-21(34-4)16-22(24(23)29)25(26(38-6)32-27(33)35-5)31-20-12-10-19(18-30)11-13-20/h10-13,16-17H,9,14-15H2,1-8H3/b31-25-,32-26-
InChIKeyPGAXOHIAPIXOOY-WVMMTVHUSA-N
MW573.76 g/mol
LogP7.15
Rot. Bonds10

About methyl (1Z)-2-[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-fluoro-5-methoxyphenyl]-2-(4-cyanophenyl)imino-N-methoxycarbonylethanimidothioate

methyl (1Z)-2-[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-fluoro-5-methoxyphenyl]-2-(4-cyanophenyl)imino-N-methoxycarbonylethanimidothioate (PubChem CID 59517272) has the molecular formula C28H36FN3O5SSi and a molecular weight of 573.76 g/mol. Its IUPAC name is methyl (1Z)-2-[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-fluoro-5-methoxyphenyl]-2-(4-cyanophenyl)imino-N-methoxycarbonylethanimidothioate.

Molecular Properties

Compound Namemethyl (1Z)-2-[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-fluoro-5-methoxyphenyl]-2-(4-cyanophenyl)imino-N-methoxycarbonylethanimidothioate
PubChem CID59517272
Molecular FormulaC28H36FN3O5SSi
Molecular Weight573.76 g/mol
Exact Mass573.21
IUPAC Namemethyl (1Z)-2-[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-fluoro-5-methoxyphenyl]-2-(4-cyanophenyl)imino-N-methoxycarbonylethanimidothioate
SMILESCOC(=O)/N=C(SC)/C(=N\c1ccc(C#N)cc1)c1cc(OC)cc(OCCCO[Si](C)(C)C(C)(C)C)c1F
InChIInChI=1S/C28H36FN3O5SSi/c1-28(2,3)39(7,8)37-15-9-14-36-23-17-21(34-4)16-22(24(23)29)25(26(38-6)32-27(33)35-5)31-20-12-10-19(18-30)11-13-20/h10-13,16-17H,9,14-15H2,1-8H3/b31-25-,32-26-
InChIKeyPGAXOHIAPIXOOY-WVMMTVHUSA-N
XLogP7.15
TPSA102.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.76
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-fluoro-5-methoxyphenyl]-2-(4-cyanophenyl)imino-N-methoxycarbonylethanimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (1Z)-2-(4-cyanophenyl)imino-2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-N-methoxycarbonylethanimidothioate
CID 59517392
3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-formylbenzonitrile
CID 166136317
methyl 2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-2-imino-N-methoxycarbonylethanimidothioate
CID 173472100
N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5-dimethoxybenzamide
CID 134957452
2-bromo-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-fluorobenzonitrile
CID 168990714
4-[(2-acetyl-5-methoxyphenoxy)methyl]benzonitrile
CID 12813703
4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-benzothiophene-7-carbonitrile
CID 150527966
N-(4-cyanophenyl)-N'-(4-methoxyphenyl)-2,2-dimethylpropanediamide
CID 108969446
4-[2-(2,5-dimethoxyphenyl)-2-oxoethoxy]benzonitrile
CID 7627302
3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]benzonitrile
CID 69026897
6-(4-cyano-2-methoxyphenoxy)pyridine-3-carboxylic acid
CID 16792097
[5-[2-[4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]ethynyl]-2-pyridinyl]methanol
CID 142479778

Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-2-[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-fluoro-5-methoxyphenyl]-2-(4-cyanophenyl)imino-N-methoxycarbonylethanimidothioate?
The IUPAC name of methyl (1Z)-2-[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-fluoro-5-methoxyphenyl]-2-(4-cyanophenyl)imino-N-methoxycarbonylethanimidothioate (CID 59517272) is methyl (1Z)-2-[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-fluoro-5-methoxyphenyl]-2-(4-cyanophenyl)imino-N-methoxycarbonylethanimidothioate.
What is the SMILES notation for methyl (1Z)-2-[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-fluoro-5-methoxyphenyl]-2-(4-cyanophenyl)imino-N-methoxycarbonylethanimidothioate?
The canonical SMILES for methyl (1Z)-2-[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-fluoro-5-methoxyphenyl]-2-(4-cyanophenyl)imino-N-methoxycarbonylethanimidothioate is COC(=O)/N=C(SC)/C(=N\c1ccc(C#N)cc1)c1cc(OC)cc(OCCCO[Si](C)(C)C(C)(C)C)c1F.
What is the InChIKey of methyl (1Z)-2-[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-fluoro-5-methoxyphenyl]-2-(4-cyanophenyl)imino-N-methoxycarbonylethanimidothioate?
The InChIKey is PGAXOHIAPIXOOY-WVMMTVHUSA-N. The full InChI is InChI=1S/C28H36FN3O5SSi/c1-28(2,3)39(7,8)37-15-9-14-36-23-17-21(34-4)16-22(24(23)29)25(26(38-6)32-27(33)35-5)31-20-12-10-19(18-30)11-13-20/h10-13,16-17H,9,14-15H2,1-8H3/b31-25-,32-26-.
What are the key properties of methyl (1Z)-2-[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-fluoro-5-methoxyphenyl]-2-(4-cyanophenyl)imino-N-methoxycarbonylethanimidothioate?
methyl (1Z)-2-[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-fluoro-5-methoxyphenyl]-2-(4-cyanophenyl)imino-N-methoxycarbonylethanimidothioate has a molecular weight of 573.76 g/mol, XLogP of 7.15, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-2-[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-fluoro-5-methoxyphenyl]-2-(4-cyanophenyl)imino-N-methoxycarbonylethanimidothioate is sourced from PubChem (CID 59517272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).