methyl (1Z)-2-(4-cyano-2-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate

C20H17F2N3O4S — CID 59516841

IUPACmethyl (1Z)-2-(4-cyano-2-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
SMILESCOC(=O)/N=C(SC)/C(=N\c1ccc(C#N)cc1F)c1cc(OC)c(OC)cc1F
InChIInChI=1S/C20H17F2N3O4S/c1-27-16-8-12(13(21)9-17(16)28-2)18(19(30-4)25-20(26)29-3)24-15-6-5-11(10-23)7-14(15)22/h5-9H,1-4H3/b24-18-,25-19-
InChIKeyUORBUQQGYQLJSP-GJEUYDLNSA-N
MW433.44 g/mol
LogP4.50
Rot. Bonds5

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

methyl (1Z)-2-(4-cyano-2-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate (PubChem CID 59516841) has the molecular formula C20H17F2N3O4S and a molecular weight of 433.44 g/mol. Its IUPAC name is methyl (1Z)-2-(4-cyano-2-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate.

Molecular Properties

Compound Namemethyl (1Z)-2-(4-cyano-2-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
PubChem CID59516841
Molecular FormulaC20H17F2N3O4S
Molecular Weight433.44 g/mol
Exact Mass433.09
IUPAC Namemethyl (1Z)-2-(4-cyano-2-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
SMILESCOC(=O)/N=C(SC)/C(=N\c1ccc(C#N)cc1F)c1cc(OC)c(OC)cc1F
InChIInChI=1S/C20H17F2N3O4S/c1-27-16-8-12(13(21)9-17(16)28-2)18(19(30-4)25-20(26)29-3)24-15-6-5-11(10-23)7-14(15)22/h5-9H,1-4H3/b24-18-,25-19-
InChIKeyUORBUQQGYQLJSP-GJEUYDLNSA-N
XLogP4.50
TPSA93.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 54.50
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'}

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Related Compounds

methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
CID 59511903
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-cyanophenyl)imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
CID 59516865
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-(4-cyanophenyl)imino-2-(6-fluoro-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methoxycarbonylethanimidothioate
CID 59517023
methyl (1Z)-2-(4-cyanophenyl)imino-2-(5-fluoro-8-methoxy-4H-1,3-benzodioxin-6-yl)-N-methoxycarbonylethanimidothioate
CID 59517080
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-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate
CID 59517344
methyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate
CID 59517374
methyl (1Z)-2-(4-cyanophenyl)imino-2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-N-methoxycarbonylethanimidothioate
CID 59517392

Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-2-(4-cyano-2-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate?
The IUPAC name of methyl (1Z)-2-(4-cyano-2-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate (CID 59516841) is methyl (1Z)-2-(4-cyano-2-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate.
What is the SMILES notation for methyl (1Z)-2-(4-cyano-2-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate?
The canonical SMILES for methyl (1Z)-2-(4-cyano-2-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate is COC(=O)/N=C(SC)/C(=N\c1ccc(C#N)cc1F)c1cc(OC)c(OC)cc1F.
What is the InChIKey of methyl (1Z)-2-(4-cyano-2-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate?
The InChIKey is UORBUQQGYQLJSP-GJEUYDLNSA-N. The full InChI is InChI=1S/C20H17F2N3O4S/c1-27-16-8-12(13(21)9-17(16)28-2)18(19(30-4)25-20(26)29-3)24-15-6-5-11(10-23)7-14(15)22/h5-9H,1-4H3/b24-18-,25-19-.
What are the key properties of methyl (1Z)-2-(4-cyano-2-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate?
methyl (1Z)-2-(4-cyano-2-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate has a molecular weight of 433.44 g/mol, XLogP of 4.50, 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-cyano-2-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate is sourced from PubChem (CID 59516841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).