[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate

C16H17F2N3O5S — CID 7209838

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
SMILESCC1(C)NC(=O)N(CC(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)C1=O
InChIInChI=1S/C16H17F2N3O5S/c1-16(2)13(24)21(15(25)20-16)7-12(23)26-8-11(22)19-9-3-5-10(6-4-9)27-14(17)18/h3-6,14H,7-8H2,1-2H3,(H,19,22)(H,20,25)
InChIKeyJOWHYXUJFHIBLF-UHFFFAOYSA-N
MW401.39 g/mol
LogP1.81
Rot. Bonds7

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate (PubChem CID 7209838) has the molecular formula C16H17F2N3O5S and a molecular weight of 401.39 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
PubChem CID7209838
Molecular FormulaC16H17F2N3O5S
Molecular Weight401.39 g/mol
Exact Mass401.09
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
SMILESCC1(C)NC(=O)N(CC(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)C1=O
InChIInChI=1S/C16H17F2N3O5S/c1-16(2)13(24)21(15(25)20-16)7-12(23)26-8-11(22)19-9-3-5-10(6-4-9)27-14(17)18/h3-6,14H,7-8H2,1-2H3,(H,19,22)(H,20,25)
InChIKeyJOWHYXUJFHIBLF-UHFFFAOYSA-N
XLogP1.81
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate (CID 7209838) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate is CC1(C)NC(=O)N(CC(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)C1=O.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The InChIKey is JOWHYXUJFHIBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O5S/c1-16(2)13(24)21(15(25)20-16)7-12(23)26-8-11(22)19-9-3-5-10(6-4-9)27-14(17)18/h3-6,14H,7-8H2,1-2H3,(H,19,22)(H,20,25).
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate has a molecular weight of 401.39 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate is sourced from PubChem (CID 7209838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).