methyl (2R)-2-[5-(2,5-difluorophenyl)-1,2-oxazol-3-yl]-N-methylpyrrolidine-1-carboximidothioate

C16H17F2N3OS — CID 59006704

IUPACmethyl (2R)-2-[5-(2,5-difluorophenyl)-1,2-oxazol-3-yl]-N-methylpyrrolidine-1-carboximidothioate
SMILESC/N=C(\SC)N1CCC[C@@H]1c1cc(-c2cc(F)ccc2F)on1
InChIInChI=1S/C16H17F2N3OS/c1-19-16(23-2)21-7-3-4-14(21)13-9-15(22-20-13)11-8-10(17)5-6-12(11)18/h5-6,8-9,14H,3-4,7H2,1-2H3/b19-16-/t14-/m1/s1
InChIKeyUJWAJFZBNKPYKP-DZTQIWHNSA-N
MW337.40 g/mol
LogP4.11
Rot. Bonds2

About methyl (2R)-2-[5-(2,5-difluorophenyl)-1,2-oxazol-3-yl]-N-methylpyrrolidine-1-carboximidothioate

methyl (2R)-2-[5-(2,5-difluorophenyl)-1,2-oxazol-3-yl]-N-methylpyrrolidine-1-carboximidothioate (PubChem CID 59006704) has the molecular formula C16H17F2N3OS and a molecular weight of 337.40 g/mol. Its IUPAC name is methyl (2R)-2-[5-(2,5-difluorophenyl)-1,2-oxazol-3-yl]-N-methylpyrrolidine-1-carboximidothioate.

Molecular Properties

Compound Namemethyl (2R)-2-[5-(2,5-difluorophenyl)-1,2-oxazol-3-yl]-N-methylpyrrolidine-1-carboximidothioate
PubChem CID59006704
Molecular FormulaC16H17F2N3OS
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Namemethyl (2R)-2-[5-(2,5-difluorophenyl)-1,2-oxazol-3-yl]-N-methylpyrrolidine-1-carboximidothioate
SMILESC/N=C(\SC)N1CCC[C@@H]1c1cc(-c2cc(F)ccc2F)on1
InChIInChI=1S/C16H17F2N3OS/c1-19-16(23-2)21-7-3-4-14(21)13-9-15(22-20-13)11-8-10(17)5-6-12(11)18/h5-6,8-9,14H,3-4,7H2,1-2H3/b19-16-/t14-/m1/s1
InChIKeyUJWAJFZBNKPYKP-DZTQIWHNSA-N
XLogP4.11
TPSA41.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2R)-2-[5-(2,5-difluorophenyl)-1,2-oxazol-3-yl]-N-methylpyrrolidine-1-carboximidothioate?
The IUPAC name of methyl (2R)-2-[5-(2,5-difluorophenyl)-1,2-oxazol-3-yl]-N-methylpyrrolidine-1-carboximidothioate (CID 59006704) is methyl (2R)-2-[5-(2,5-difluorophenyl)-1,2-oxazol-3-yl]-N-methylpyrrolidine-1-carboximidothioate.
What is the SMILES notation for methyl (2R)-2-[5-(2,5-difluorophenyl)-1,2-oxazol-3-yl]-N-methylpyrrolidine-1-carboximidothioate?
The canonical SMILES for methyl (2R)-2-[5-(2,5-difluorophenyl)-1,2-oxazol-3-yl]-N-methylpyrrolidine-1-carboximidothioate is C/N=C(\SC)N1CCC[C@@H]1c1cc(-c2cc(F)ccc2F)on1.
What is the InChIKey of methyl (2R)-2-[5-(2,5-difluorophenyl)-1,2-oxazol-3-yl]-N-methylpyrrolidine-1-carboximidothioate?
The InChIKey is UJWAJFZBNKPYKP-DZTQIWHNSA-N. The full InChI is InChI=1S/C16H17F2N3OS/c1-19-16(23-2)21-7-3-4-14(21)13-9-15(22-20-13)11-8-10(17)5-6-12(11)18/h5-6,8-9,14H,3-4,7H2,1-2H3/b19-16-/t14-/m1/s1.
What are the key properties of methyl (2R)-2-[5-(2,5-difluorophenyl)-1,2-oxazol-3-yl]-N-methylpyrrolidine-1-carboximidothioate?
methyl (2R)-2-[5-(2,5-difluorophenyl)-1,2-oxazol-3-yl]-N-methylpyrrolidine-1-carboximidothioate has a molecular weight of 337.40 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[5-(2,5-difluorophenyl)-1,2-oxazol-3-yl]-N-methylpyrrolidine-1-carboximidothioate is sourced from PubChem (CID 59006704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).