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

C17H19F2N3O5S — CID 7793751

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCC[C@]1(C)NC(=O)N(CC(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)C1=O
InChIInChI=1S/C17H19F2N3O5S/c1-3-17(2)14(25)22(16(26)21-17)8-13(24)27-9-12(23)20-10-4-6-11(7-5-10)28-15(18)19/h4-7,15H,3,8-9H2,1-2H3,(H,20,23)(H,21,26)/t17-/m0/s1
InChIKeyVYBJBAZOWMBRRS-KRWDZBQOSA-N
MW415.42 g/mol
LogP2.20
Rot. Bonds8

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

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate (PubChem CID 7793751) has the molecular formula C17H19F2N3O5S and a molecular weight of 415.42 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
PubChem CID7793751
Molecular FormulaC17H19F2N3O5S
Molecular Weight415.42 g/mol
Exact Mass415.10
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCC[C@]1(C)NC(=O)N(CC(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)C1=O
InChIInChI=1S/C17H19F2N3O5S/c1-3-17(2)14(25)22(16(26)21-17)8-13(24)27-9-12(23)20-10-4-6-11(7-5-10)28-15(18)19/h4-7,15H,3,8-9H2,1-2H3,(H,20,23)(H,21,26)/t17-/m0/s1
InChIKeyVYBJBAZOWMBRRS-KRWDZBQOSA-N
XLogP2.20
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 52.20
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-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate (CID 7793751) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate is CC[C@]1(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-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The InChIKey is VYBJBAZOWMBRRS-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H19F2N3O5S/c1-3-17(2)14(25)22(16(26)21-17)8-13(24)27-9-12(23)20-10-4-6-11(7-5-10)28-15(18)19/h4-7,15H,3,8-9H2,1-2H3,(H,20,23)(H,21,26)/t17-/m0/s1.
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate has a molecular weight of 415.42 g/mol, XLogP of 2.20, 8 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-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 7793751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).