[4-[4-(3-bromo-4-fluorophenyl)-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate

C18H16BrFN2O4S2 — CID 59763896

IUPAC[4-[4-(3-bromo-4-fluorophenyl)-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate
SMILESCCN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2ccc(F)c(Br)c2)NC1=S
InChIInChI=1S/C18H16BrFN2O4S2/c1-3-22-16(23)18(21-17(22)27,12-6-9-15(20)14(19)10-12)11-4-7-13(8-5-11)26-28(2,24)25/h4-10H,3H2,1-2H3,(H,21,27)
InChIKeyPEUSYKFXISBAJA-UHFFFAOYSA-N
MW487.37 g/mol
LogP2.91
Rot. Bonds5

About [4-[4-(3-bromo-4-fluorophenyl)-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate

[4-[4-(3-bromo-4-fluorophenyl)-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate (PubChem CID 59763896) has the molecular formula C18H16BrFN2O4S2 and a molecular weight of 487.37 g/mol. Its IUPAC name is [4-[4-(3-bromo-4-fluorophenyl)-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[4-(3-bromo-4-fluorophenyl)-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate
PubChem CID59763896
Molecular FormulaC18H16BrFN2O4S2
Molecular Weight487.37 g/mol
Exact Mass485.97
IUPAC Name[4-[4-(3-bromo-4-fluorophenyl)-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate
SMILESCCN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2ccc(F)c(Br)c2)NC1=S
InChIInChI=1S/C18H16BrFN2O4S2/c1-3-22-16(23)18(21-17(22)27,12-6-9-15(20)14(19)10-12)11-4-7-13(8-5-11)26-28(2,24)25/h4-10H,3H2,1-2H3,(H,21,27)
InChIKeyPEUSYKFXISBAJA-UHFFFAOYSA-N
XLogP2.91
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-bromo-4-fluorophenyl)-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate?
The IUPAC name of [4-[4-(3-bromo-4-fluorophenyl)-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate (CID 59763896) is [4-[4-(3-bromo-4-fluorophenyl)-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[4-(3-bromo-4-fluorophenyl)-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate?
The canonical SMILES for [4-[4-(3-bromo-4-fluorophenyl)-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate is CCN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2ccc(F)c(Br)c2)NC1=S.
What is the InChIKey of [4-[4-(3-bromo-4-fluorophenyl)-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate?
The InChIKey is PEUSYKFXISBAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN2O4S2/c1-3-22-16(23)18(21-17(22)27,12-6-9-15(20)14(19)10-12)11-4-7-13(8-5-11)26-28(2,24)25/h4-10H,3H2,1-2H3,(H,21,27).
What are the key properties of [4-[4-(3-bromo-4-fluorophenyl)-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate?
[4-[4-(3-bromo-4-fluorophenyl)-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate has a molecular weight of 487.37 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-bromo-4-fluorophenyl)-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate is sourced from PubChem (CID 59763896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).