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

C21H19F2N3O4S — CID 59517344

IUPACmethyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate
SMILESCOC(=O)/N=C(SC)/C(=N\c1ccc(C#N)cc1)c1cc(OC)cc(OCCF)c1F
InChIInChI=1S/C21H19F2N3O4S/c1-28-15-10-16(18(23)17(11-15)30-9-8-22)19(20(31-3)26-21(27)29-2)25-14-6-4-13(12-24)5-7-14/h4-7,10-11H,8-9H2,1-3H3/b25-19-,26-20-
InChIKeyPPNKFWOXKYXFMK-DQIQZUARSA-N
MW447.46 g/mol
LogP4.70
Rot. Bonds7

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

methyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate (PubChem CID 59517344) has the molecular formula C21H19F2N3O4S and a molecular weight of 447.46 g/mol. Its IUPAC name is methyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate.

Molecular Properties

Compound Namemethyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate
PubChem CID59517344
Molecular FormulaC21H19F2N3O4S
Molecular Weight447.46 g/mol
Exact Mass447.11
IUPAC Namemethyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate
SMILESCOC(=O)/N=C(SC)/C(=N\c1ccc(C#N)cc1)c1cc(OC)cc(OCCF)c1F
InChIInChI=1S/C21H19F2N3O4S/c1-28-15-10-16(18(23)17(11-15)30-9-8-22)19(20(31-3)26-21(27)29-2)25-14-6-4-13(12-24)5-7-14/h4-7,10-11H,8-9H2,1-3H3/b25-19-,26-20-
InChIKeyPPNKFWOXKYXFMK-DQIQZUARSA-N
XLogP4.70
TPSA93.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.70
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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Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate?
The IUPAC name of methyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate (CID 59517344) is methyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate.
What is the SMILES notation for methyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate?
The canonical SMILES for methyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate is COC(=O)/N=C(SC)/C(=N\c1ccc(C#N)cc1)c1cc(OC)cc(OCCF)c1F.
What is the InChIKey of methyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate?
The InChIKey is PPNKFWOXKYXFMK-DQIQZUARSA-N. The full InChI is InChI=1S/C21H19F2N3O4S/c1-28-15-10-16(18(23)17(11-15)30-9-8-22)19(20(31-3)26-21(27)29-2)25-14-6-4-13(12-24)5-7-14/h4-7,10-11H,8-9H2,1-3H3/b25-19-,26-20-.
What are the key properties of methyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate?
methyl (1Z)-2-(4-cyanophenyl)imino-2-[2-fluoro-3-(2-fluoroethoxy)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate has a molecular weight of 447.46 g/mol, XLogP of 4.70, 7 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-(2-fluoroethoxy)-5-methoxyphenyl]-N-methoxycarbonylethanimidothioate is sourced from PubChem (CID 59517344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).