methyl (1Z)-2-(4-cyano-3-fluorophenyl)imino-2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-N-methoxycarbonylethanimidothioate

C19H15F2N3O4S — CID 59516910

IUPACmethyl (1Z)-2-(4-cyano-3-fluorophenyl)imino-2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-N-methoxycarbonylethanimidothioate
SMILESCOC(=O)/N=C(SC)/C(=N\c1ccc(C#N)c(F)c1)c1cc(OC)cc(O)c1F
InChIInChI=1S/C19H15F2N3O4S/c1-27-12-7-13(16(21)15(25)8-12)17(18(29-3)24-19(26)28-2)23-11-5-4-10(9-22)14(20)6-11/h4-8,25H,1-3H3/b23-17-,24-18-
InChIKeyDGUYHOPJFPYOLS-BOYKQRMESA-N
MW419.41 g/mol
LogP4.20
Rot. Bonds4

About methyl (1Z)-2-(4-cyano-3-fluorophenyl)imino-2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-N-methoxycarbonylethanimidothioate

methyl (1Z)-2-(4-cyano-3-fluorophenyl)imino-2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-N-methoxycarbonylethanimidothioate (PubChem CID 59516910) has the molecular formula C19H15F2N3O4S and a molecular weight of 419.41 g/mol. Its IUPAC name is methyl (1Z)-2-(4-cyano-3-fluorophenyl)imino-2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-N-methoxycarbonylethanimidothioate.

Molecular Properties

Compound Namemethyl (1Z)-2-(4-cyano-3-fluorophenyl)imino-2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-N-methoxycarbonylethanimidothioate
PubChem CID59516910
Molecular FormulaC19H15F2N3O4S
Molecular Weight419.41 g/mol
Exact Mass419.08
IUPAC Namemethyl (1Z)-2-(4-cyano-3-fluorophenyl)imino-2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-N-methoxycarbonylethanimidothioate
SMILESCOC(=O)/N=C(SC)/C(=N\c1ccc(C#N)c(F)c1)c1cc(OC)cc(O)c1F
InChIInChI=1S/C19H15F2N3O4S/c1-27-12-7-13(16(21)15(25)8-12)17(18(29-3)24-19(26)28-2)23-11-5-4-10(9-22)14(20)6-11/h4-8,25H,1-3H3/b23-17-,24-18-
InChIKeyDGUYHOPJFPYOLS-BOYKQRMESA-N
XLogP4.20
TPSA104.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 54.20
H-Bond Donors ≤ 51
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-cyano-3-fluorophenyl)imino-2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-N-methoxycarbonylethanimidothioate?
The IUPAC name of methyl (1Z)-2-(4-cyano-3-fluorophenyl)imino-2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-N-methoxycarbonylethanimidothioate (CID 59516910) is methyl (1Z)-2-(4-cyano-3-fluorophenyl)imino-2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-N-methoxycarbonylethanimidothioate.
What is the SMILES notation for methyl (1Z)-2-(4-cyano-3-fluorophenyl)imino-2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-N-methoxycarbonylethanimidothioate?
The canonical SMILES for methyl (1Z)-2-(4-cyano-3-fluorophenyl)imino-2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-N-methoxycarbonylethanimidothioate is COC(=O)/N=C(SC)/C(=N\c1ccc(C#N)c(F)c1)c1cc(OC)cc(O)c1F.
What is the InChIKey of methyl (1Z)-2-(4-cyano-3-fluorophenyl)imino-2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-N-methoxycarbonylethanimidothioate?
The InChIKey is DGUYHOPJFPYOLS-BOYKQRMESA-N. The full InChI is InChI=1S/C19H15F2N3O4S/c1-27-12-7-13(16(21)15(25)8-12)17(18(29-3)24-19(26)28-2)23-11-5-4-10(9-22)14(20)6-11/h4-8,25H,1-3H3/b23-17-,24-18-.
What are the key properties of methyl (1Z)-2-(4-cyano-3-fluorophenyl)imino-2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-N-methoxycarbonylethanimidothioate?
methyl (1Z)-2-(4-cyano-3-fluorophenyl)imino-2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-N-methoxycarbonylethanimidothioate has a molecular weight of 419.41 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-2-(4-cyano-3-fluorophenyl)imino-2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-N-methoxycarbonylethanimidothioate is sourced from PubChem (CID 59516910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).