methyl 2-(2-fluoro-4,5-dimethoxyphenyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanimidothioate

C20H21FN4O3S — CID 59516937

IUPACmethyl 2-(2-fluoro-4,5-dimethoxyphenyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanimidothioate
SMILES[H]/N=C(\SC)C(Nc1ccc(-c2noc(C)n2)cc1)c1cc(OC)c(OC)cc1F
InChIInChI=1S/C20H21FN4O3S/c1-11-23-20(25-28-11)12-5-7-13(8-6-12)24-18(19(22)29-4)14-9-16(26-2)17(27-3)10-15(14)21/h5-10,18,22,24H,1-4H3/b22-19-
InChIKeyWDCSNBZUGNZUOK-QOCHGBHMSA-N
MW416.48 g/mol
LogP4.69
Rot. Bonds7

About methyl 2-(2-fluoro-4,5-dimethoxyphenyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanimidothioate

methyl 2-(2-fluoro-4,5-dimethoxyphenyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanimidothioate (PubChem CID 59516937) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is methyl 2-(2-fluoro-4,5-dimethoxyphenyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanimidothioate.

Molecular Properties

Compound Namemethyl 2-(2-fluoro-4,5-dimethoxyphenyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanimidothioate
PubChem CID59516937
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Namemethyl 2-(2-fluoro-4,5-dimethoxyphenyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanimidothioate
SMILES[H]/N=C(\SC)C(Nc1ccc(-c2noc(C)n2)cc1)c1cc(OC)c(OC)cc1F
InChIInChI=1S/C20H21FN4O3S/c1-11-23-20(25-28-11)12-5-7-13(8-6-12)24-18(19(22)29-4)14-9-16(26-2)17(27-3)10-15(14)21/h5-10,18,22,24H,1-4H3/b22-19-
InChIKeyWDCSNBZUGNZUOK-QOCHGBHMSA-N
XLogP4.69
TPSA93.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.69
H-Bond Donors ≤ 52
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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Related Compounds

2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanethioamide
CID 87267293
2-(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]sulfanylacetamide
CID 87267562
2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanethioamide
CID 59516855
1-(3,4-difluorophenyl)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 50778209
3-(3-chloro-4-methoxyphenyl)-5-methyl-1,2,4-oxadiazole
CID 59007023
3-(3-methoxy-4-propoxyphenyl)-5-methyl-1,2,4-oxadiazole
CID 46043975
4-[2-methoxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoic acid
CID 169094894
methyl 2-[3,4-dimethoxy-5-[1-tri(propan-2-yl)silyloxyethyl]phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate
CID 87267681
methyl (1Z)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate
CID 59517416
6-[amino-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-4-(2-fluoroethyl)-8-methoxy-1,4-benzoxazin-3-one
CID 89058223
methyl (1Z)-2-[3-ethoxy-5-(hydroxymethyl)phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate
CID 59516901
3-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-oxadiazole
CID 170771267

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-fluoro-4,5-dimethoxyphenyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanimidothioate?
The IUPAC name of methyl 2-(2-fluoro-4,5-dimethoxyphenyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanimidothioate (CID 59516937) is methyl 2-(2-fluoro-4,5-dimethoxyphenyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanimidothioate.
What is the SMILES notation for methyl 2-(2-fluoro-4,5-dimethoxyphenyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanimidothioate?
The canonical SMILES for methyl 2-(2-fluoro-4,5-dimethoxyphenyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanimidothioate is [H]/N=C(\SC)C(Nc1ccc(-c2noc(C)n2)cc1)c1cc(OC)c(OC)cc1F.
What is the InChIKey of methyl 2-(2-fluoro-4,5-dimethoxyphenyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanimidothioate?
The InChIKey is WDCSNBZUGNZUOK-QOCHGBHMSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-11-23-20(25-28-11)12-5-7-13(8-6-12)24-18(19(22)29-4)14-9-16(26-2)17(27-3)10-15(14)21/h5-10,18,22,24H,1-4H3/b22-19-.
What are the key properties of methyl 2-(2-fluoro-4,5-dimethoxyphenyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanimidothioate?
methyl 2-(2-fluoro-4,5-dimethoxyphenyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanimidothioate has a molecular weight of 416.48 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-fluoro-4,5-dimethoxyphenyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]ethanimidothioate is sourced from PubChem (CID 59516937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).