methyl (1Z)-2-(4-cyanophenyl)imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate

C20H18FN3O4S — CID 59516865

IUPACmethyl (1Z)-2-(4-cyanophenyl)imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
SMILESCOC(=O)/N=C(SC)/C(=N\c1ccc(C#N)cc1)c1cc(OC)cc(OC)c1F
InChIInChI=1S/C20H18FN3O4S/c1-26-14-9-15(17(21)16(10-14)27-2)18(19(29-4)24-20(25)28-3)23-13-7-5-12(11-22)6-8-13/h5-10H,1-4H3/b23-18-,24-19-
InChIKeyIVKRISJVMVNNCD-KVOJEJHXSA-N
MW415.45 g/mol
LogP4.36
Rot. Bonds5

About methyl (1Z)-2-(4-cyanophenyl)imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate

methyl (1Z)-2-(4-cyanophenyl)imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate (PubChem CID 59516865) has the molecular formula C20H18FN3O4S and a molecular weight of 415.45 g/mol. Its IUPAC name is methyl (1Z)-2-(4-cyanophenyl)imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate.

Molecular Properties

Compound Namemethyl (1Z)-2-(4-cyanophenyl)imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
PubChem CID59516865
Molecular FormulaC20H18FN3O4S
Molecular Weight415.45 g/mol
Exact Mass415.10
IUPAC Namemethyl (1Z)-2-(4-cyanophenyl)imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
SMILESCOC(=O)/N=C(SC)/C(=N\c1ccc(C#N)cc1)c1cc(OC)cc(OC)c1F
InChIInChI=1S/C20H18FN3O4S/c1-26-14-9-15(17(21)16(10-14)27-2)18(19(29-4)24-20(25)28-3)23-13-7-5-12(11-22)6-8-13/h5-10H,1-4H3/b23-18-,24-19-
InChIKeyIVKRISJVMVNNCD-KVOJEJHXSA-N
XLogP4.36
TPSA93.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1Z)-2-(4-cyanophenyl)imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate with MolForge

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Related Compounds

Methyl (5E)-5-[(3,5-dimethoxyphenyl)methylidene]-2-[(3-fluorophenyl)amino]-4-oxo-4,5-dihydrothiophene-3-carboxylate
CID 135940026
methyl (1Z)-2-[4-cyano-3-[(2-trimethylsilylethoxycarbonylamino)methyl]phenyl]imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
CID 59511833
methyl (1Z)-2-(4-cyano-2-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
CID 59516841
methyl (1Z)-2-(4-cyanophenyl)imino-2-(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-methoxycarbonylethanimidothioate
CID 59516862
methyl (1Z)-2-(4-cyano-3-fluorophenyl)imino-2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-N-methoxycarbonylethanimidothioate
CID 59516910
methyl (1Z)-2-(4-cyano-3-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
CID 59516953
methyl (1Z)-2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-fluoro-5-methoxyphenyl]-2-(4-cyanophenyl)imino-N-methoxycarbonylethanimidothioate
CID 59516958
methyl (1Z)-2-(4-cyanophenyl)imino-2-(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methoxycarbonylethanimidothioate
CID 59517023
2-(4-Cyanophenylimino)-2-(2-fluoro-3,5-dimethoxyphenyl)thioacetimidic acid methyl ester
CID 59517045
methyl (1Z)-2-(4-cyano-3-fluorophenyl)imino-2-(3,4-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
CID 59517115
methyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-hydroxyethoxymethyl)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate
CID 59517172
methyl (1Z)-2-[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-fluoro-5-methoxyphenyl]-2-(4-cyanophenyl)imino-N-methoxycarbonylethanimidothioate
CID 59517272

Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-2-(4-cyanophenyl)imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate?
The IUPAC name of methyl (1Z)-2-(4-cyanophenyl)imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate (CID 59516865) is methyl (1Z)-2-(4-cyanophenyl)imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate.
What is the SMILES notation for methyl (1Z)-2-(4-cyanophenyl)imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate?
The canonical SMILES for methyl (1Z)-2-(4-cyanophenyl)imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate is COC(=O)/N=C(SC)/C(=N\c1ccc(C#N)cc1)c1cc(OC)cc(OC)c1F.
What is the InChIKey of methyl (1Z)-2-(4-cyanophenyl)imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate?
The InChIKey is IVKRISJVMVNNCD-KVOJEJHXSA-N. The full InChI is InChI=1S/C20H18FN3O4S/c1-26-14-9-15(17(21)16(10-14)27-2)18(19(29-4)24-20(25)28-3)23-13-7-5-12(11-22)6-8-13/h5-10H,1-4H3/b23-18-,24-19-.
What are the key properties of methyl (1Z)-2-(4-cyanophenyl)imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate?
methyl (1Z)-2-(4-cyanophenyl)imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate has a molecular weight of 415.45 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-2-(4-cyanophenyl)imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate is sourced from PubChem (CID 59516865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).