5-(3-bromo-4-fluorophenyl)-3-ethyl-5-(4-hydroxyphenyl)-2-sulfanylideneimidazolidin-4-one

C17H14BrFN2O2S — CID 59763945

IUPAC5-(3-bromo-4-fluorophenyl)-3-ethyl-5-(4-hydroxyphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)C(c2ccc(O)cc2)(c2ccc(F)c(Br)c2)NC1=S
InChIInChI=1S/C17H14BrFN2O2S/c1-2-21-15(23)17(20-16(21)24,10-3-6-12(22)7-4-10)11-5-8-14(19)13(18)9-11/h3-9,22H,2H2,1H3,(H,20,24)
InChIKeyXYFAYBGJFMSWHI-UHFFFAOYSA-N
MW409.28 g/mol
LogP3.27
Rot. Bonds3

About 5-(3-bromo-4-fluorophenyl)-3-ethyl-5-(4-hydroxyphenyl)-2-sulfanylideneimidazolidin-4-one

5-(3-bromo-4-fluorophenyl)-3-ethyl-5-(4-hydroxyphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 59763945) has the molecular formula C17H14BrFN2O2S and a molecular weight of 409.28 g/mol. Its IUPAC name is 5-(3-bromo-4-fluorophenyl)-3-ethyl-5-(4-hydroxyphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-(3-bromo-4-fluorophenyl)-3-ethyl-5-(4-hydroxyphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID59763945
Molecular FormulaC17H14BrFN2O2S
Molecular Weight409.28 g/mol
Exact Mass407.99
IUPAC Name5-(3-bromo-4-fluorophenyl)-3-ethyl-5-(4-hydroxyphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)C(c2ccc(O)cc2)(c2ccc(F)c(Br)c2)NC1=S
InChIInChI=1S/C17H14BrFN2O2S/c1-2-21-15(23)17(20-16(21)24,10-3-6-12(22)7-4-10)11-5-8-14(19)13(18)9-11/h3-9,22H,2H2,1H3,(H,20,24)
InChIKeyXYFAYBGJFMSWHI-UHFFFAOYSA-N
XLogP3.27
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-fluorophenyl)-3-ethyl-5-(4-hydroxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-(3-bromo-4-fluorophenyl)-3-ethyl-5-(4-hydroxyphenyl)-2-sulfanylideneimidazolidin-4-one (CID 59763945) is 5-(3-bromo-4-fluorophenyl)-3-ethyl-5-(4-hydroxyphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-(3-bromo-4-fluorophenyl)-3-ethyl-5-(4-hydroxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-(3-bromo-4-fluorophenyl)-3-ethyl-5-(4-hydroxyphenyl)-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)C(c2ccc(O)cc2)(c2ccc(F)c(Br)c2)NC1=S.
What is the InChIKey of 5-(3-bromo-4-fluorophenyl)-3-ethyl-5-(4-hydroxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is XYFAYBGJFMSWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2O2S/c1-2-21-15(23)17(20-16(21)24,10-3-6-12(22)7-4-10)11-5-8-14(19)13(18)9-11/h3-9,22H,2H2,1H3,(H,20,24).
What are the key properties of 5-(3-bromo-4-fluorophenyl)-3-ethyl-5-(4-hydroxyphenyl)-2-sulfanylideneimidazolidin-4-one?
5-(3-bromo-4-fluorophenyl)-3-ethyl-5-(4-hydroxyphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 409.28 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-fluorophenyl)-3-ethyl-5-(4-hydroxyphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 59763945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).