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

C21H20FN3O5S — CID 59517374

IUPACmethyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate
SMILESCOC(=O)/N=C(SC)/C(=N\c1ccc(C#N)cc1)c1cc(OC)cc(OCCO)c1F
InChIInChI=1S/C21H20FN3O5S/c1-28-15-10-16(18(22)17(11-15)30-9-8-26)19(20(31-3)25-21(27)29-2)24-14-6-4-13(12-23)5-7-14/h4-7,10-11,26H,8-9H2,1-3H3/b24-19-,25-20-
InChIKeyCXGSVQSFUSRMJA-JKMGHBIQSA-N
MW445.47 g/mol
LogP3.73
Rot. Bonds7

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

methyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate (PubChem CID 59517374) has the molecular formula C21H20FN3O5S and a molecular weight of 445.47 g/mol. Its IUPAC name is methyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate.

Molecular Properties

Compound Namemethyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate
PubChem CID59517374
Molecular FormulaC21H20FN3O5S
Molecular Weight445.47 g/mol
Exact Mass445.11
IUPAC Namemethyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate
SMILESCOC(=O)/N=C(SC)/C(=N\c1ccc(C#N)cc1)c1cc(OC)cc(OCCO)c1F
InChIInChI=1S/C21H20FN3O5S/c1-28-15-10-16(18(22)17(11-15)30-9-8-26)19(20(31-3)25-21(27)29-2)24-14-6-4-13(12-23)5-7-14/h4-7,10-11,26H,8-9H2,1-3H3/b24-19-,25-20-
InChIKeyCXGSVQSFUSRMJA-JKMGHBIQSA-N
XLogP3.73
TPSA113.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-hydroxyethoxy)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate?
The IUPAC name of methyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate (CID 59517374) is methyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate.
What is the SMILES notation for methyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate?
The canonical SMILES for methyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate is COC(=O)/N=C(SC)/C(=N\c1ccc(C#N)cc1)c1cc(OC)cc(OCCO)c1F.
What is the InChIKey of methyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate?
The InChIKey is CXGSVQSFUSRMJA-JKMGHBIQSA-N. The full InChI is InChI=1S/C21H20FN3O5S/c1-28-15-10-16(18(22)17(11-15)30-9-8-26)19(20(31-3)25-21(27)29-2)24-14-6-4-13(12-23)5-7-14/h4-7,10-11,26H,8-9H2,1-3H3/b24-19-,25-20-.
What are the key properties of methyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate?
methyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate has a molecular weight of 445.47 g/mol, XLogP of 3.73, 7 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-hydroxyethoxy)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate is sourced from PubChem (CID 59517374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).