methyl (1Z)-2-(4-cyanophenyl)imino-2-(4-fluoro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-N-methoxycarbonylethanimidothioate

C21H18FN3O4S — CID 59517411

IUPACmethyl (1Z)-2-(4-cyanophenyl)imino-2-(4-fluoro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-N-methoxycarbonylethanimidothioate
SMILESCOC(=O)/N=C(SC)/C(=N\c1ccc(C#N)cc1)c1cc(OC)c2c(c1F)CCO2
InChIInChI=1S/C21H18FN3O4S/c1-27-16-10-15(17(22)14-8-9-29-19(14)16)18(20(30-3)25-21(26)28-2)24-13-6-4-12(11-23)5-7-13/h4-7,10H,8-9H2,1-3H3/b24-18-,25-20-
InChIKeyWXLIEBFBWFNZOK-FEAWKMQESA-N
MW427.46 g/mol
LogP4.29
Rot. Bonds4

About methyl (1Z)-2-(4-cyanophenyl)imino-2-(4-fluoro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-N-methoxycarbonylethanimidothioate

methyl (1Z)-2-(4-cyanophenyl)imino-2-(4-fluoro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-N-methoxycarbonylethanimidothioate (PubChem CID 59517411) has the molecular formula C21H18FN3O4S and a molecular weight of 427.46 g/mol. Its IUPAC name is methyl (1Z)-2-(4-cyanophenyl)imino-2-(4-fluoro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-N-methoxycarbonylethanimidothioate.

Molecular Properties

Compound Namemethyl (1Z)-2-(4-cyanophenyl)imino-2-(4-fluoro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-N-methoxycarbonylethanimidothioate
PubChem CID59517411
Molecular FormulaC21H18FN3O4S
Molecular Weight427.46 g/mol
Exact Mass427.10
IUPAC Namemethyl (1Z)-2-(4-cyanophenyl)imino-2-(4-fluoro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-N-methoxycarbonylethanimidothioate
SMILESCOC(=O)/N=C(SC)/C(=N\c1ccc(C#N)cc1)c1cc(OC)c2c(c1F)CCO2
InChIInChI=1S/C21H18FN3O4S/c1-27-16-10-15(17(22)14-8-9-29-19(14)16)18(20(30-3)25-21(26)28-2)24-13-6-4-12(11-23)5-7-13/h4-7,10H,8-9H2,1-3H3/b24-18-,25-20-
InChIKeyWXLIEBFBWFNZOK-FEAWKMQESA-N
XLogP4.29
TPSA93.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.29
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-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-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
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 2-(4-cyano-2-fluorophenyl)imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
CID 72312725
[2-(4-Cyanophenylimino)-2-(5-fluoro-8-methoxy-2,3-dihydrobenzo[1,4]dioxin-6-yl)-1-methylsulfanylethylidene]carbamic acid methyl ester
CID 72312729

Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-2-(4-cyanophenyl)imino-2-(4-fluoro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-N-methoxycarbonylethanimidothioate?
The IUPAC name of methyl (1Z)-2-(4-cyanophenyl)imino-2-(4-fluoro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-N-methoxycarbonylethanimidothioate (CID 59517411) is methyl (1Z)-2-(4-cyanophenyl)imino-2-(4-fluoro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-N-methoxycarbonylethanimidothioate.
What is the SMILES notation for methyl (1Z)-2-(4-cyanophenyl)imino-2-(4-fluoro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-N-methoxycarbonylethanimidothioate?
The canonical SMILES for methyl (1Z)-2-(4-cyanophenyl)imino-2-(4-fluoro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-N-methoxycarbonylethanimidothioate is COC(=O)/N=C(SC)/C(=N\c1ccc(C#N)cc1)c1cc(OC)c2c(c1F)CCO2.
What is the InChIKey of methyl (1Z)-2-(4-cyanophenyl)imino-2-(4-fluoro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-N-methoxycarbonylethanimidothioate?
The InChIKey is WXLIEBFBWFNZOK-FEAWKMQESA-N. The full InChI is InChI=1S/C21H18FN3O4S/c1-27-16-10-15(17(22)14-8-9-29-19(14)16)18(20(30-3)25-21(26)28-2)24-13-6-4-12(11-23)5-7-13/h4-7,10H,8-9H2,1-3H3/b24-18-,25-20-.
What are the key properties of methyl (1Z)-2-(4-cyanophenyl)imino-2-(4-fluoro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-N-methoxycarbonylethanimidothioate?
methyl (1Z)-2-(4-cyanophenyl)imino-2-(4-fluoro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-N-methoxycarbonylethanimidothioate has a molecular weight of 427.46 g/mol, XLogP of 4.29, 4 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-(4-fluoro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-N-methoxycarbonylethanimidothioate is sourced from PubChem (CID 59517411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).