methyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-hydroxyethoxymethyl)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate

C22H22FN3O5S — CID 59517172

IUPACmethyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-hydroxyethoxymethyl)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate
SMILESCOC(=O)/N=C(SC)/C(=N\c1ccc(C#N)cc1)c1cc(OC)cc(COCCO)c1F
InChIInChI=1S/C22H22FN3O5S/c1-29-17-10-15(13-31-9-8-27)19(23)18(11-17)20(21(32-3)26-22(28)30-2)25-16-6-4-14(12-24)5-7-16/h4-7,10-11,27H,8-9,13H2,1-3H3/b25-20-,26-21-
InChIKeyVLCAUFJCWNDXQT-GLGFVMGMSA-N
MW459.50 g/mol
LogP3.86
Rot. Bonds8

About methyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-hydroxyethoxymethyl)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate

methyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-hydroxyethoxymethyl)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate (PubChem CID 59517172) has the molecular formula C22H22FN3O5S and a molecular weight of 459.50 g/mol. Its IUPAC name is methyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-hydroxyethoxymethyl)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate.

Molecular Properties

Compound Namemethyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-hydroxyethoxymethyl)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate
PubChem CID59517172
Molecular FormulaC22H22FN3O5S
Molecular Weight459.50 g/mol
Exact Mass459.13
IUPAC Namemethyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-hydroxyethoxymethyl)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate
SMILESCOC(=O)/N=C(SC)/C(=N\c1ccc(C#N)cc1)c1cc(OC)cc(COCCO)c1F
InChIInChI=1S/C22H22FN3O5S/c1-29-17-10-15(13-31-9-8-27)19(23)18(11-17)20(21(32-3)26-22(28)30-2)25-16-6-4-14(12-24)5-7-16/h4-7,10-11,27H,8-9,13H2,1-3H3/b25-20-,26-21-
InChIKeyVLCAUFJCWNDXQT-GLGFVMGMSA-N
XLogP3.86
TPSA113.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-hydroxyethoxymethyl)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate?
The IUPAC name of methyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-hydroxyethoxymethyl)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate (CID 59517172) is methyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-hydroxyethoxymethyl)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate.
What is the SMILES notation for methyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-hydroxyethoxymethyl)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate?
The canonical SMILES for methyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-hydroxyethoxymethyl)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate is COC(=O)/N=C(SC)/C(=N\c1ccc(C#N)cc1)c1cc(OC)cc(COCCO)c1F.
What is the InChIKey of methyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-hydroxyethoxymethyl)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate?
The InChIKey is VLCAUFJCWNDXQT-GLGFVMGMSA-N. The full InChI is InChI=1S/C22H22FN3O5S/c1-29-17-10-15(13-31-9-8-27)19(23)18(11-17)20(21(32-3)26-22(28)30-2)25-16-6-4-14(12-24)5-7-16/h4-7,10-11,27H,8-9,13H2,1-3H3/b25-20-,26-21-.
What are the key properties of methyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-hydroxyethoxymethyl)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate?
methyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-hydroxyethoxymethyl)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate has a molecular weight of 459.50 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-hydroxyethoxymethyl)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate is sourced from PubChem (CID 59517172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).