[4-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] propane-1-sulfonate

C19H18BrFN2O4S2 — CID 59763916

IUPAC[4-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(C2(c3ccc(F)c(Br)c3)NC(=S)N(C)C2=O)cc1
InChIInChI=1S/C19H18BrFN2O4S2/c1-3-10-29(25,26)27-14-7-4-12(5-8-14)19(17(24)23(2)18(28)22-19)13-6-9-16(21)15(20)11-13/h4-9,11H,3,10H2,1-2H3,(H,22,28)
InChIKeyIMLGNZLKPLWLGW-UHFFFAOYSA-N
MW501.40 g/mol
LogP3.30
Rot. Bonds6

About [4-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] propane-1-sulfonate

[4-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] propane-1-sulfonate (PubChem CID 59763916) has the molecular formula C19H18BrFN2O4S2 and a molecular weight of 501.40 g/mol. Its IUPAC name is [4-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] propane-1-sulfonate.

Molecular Properties

Compound Name[4-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] propane-1-sulfonate
PubChem CID59763916
Molecular FormulaC19H18BrFN2O4S2
Molecular Weight501.40 g/mol
Exact Mass499.99
IUPAC Name[4-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(C2(c3ccc(F)c(Br)c3)NC(=S)N(C)C2=O)cc1
InChIInChI=1S/C19H18BrFN2O4S2/c1-3-10-29(25,26)27-14-7-4-12(5-8-14)19(17(24)23(2)18(28)22-19)13-6-9-16(21)15(20)11-13/h4-9,11H,3,10H2,1-2H3,(H,22,28)
InChIKeyIMLGNZLKPLWLGW-UHFFFAOYSA-N
XLogP3.30
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.40
LogP ≤ 53.30
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-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] propane-1-sulfonate?
The IUPAC name of [4-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] propane-1-sulfonate (CID 59763916) is [4-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] propane-1-sulfonate.
What is the SMILES notation for [4-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] propane-1-sulfonate?
The canonical SMILES for [4-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] propane-1-sulfonate is CCCS(=O)(=O)Oc1ccc(C2(c3ccc(F)c(Br)c3)NC(=S)N(C)C2=O)cc1.
What is the InChIKey of [4-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] propane-1-sulfonate?
The InChIKey is IMLGNZLKPLWLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN2O4S2/c1-3-10-29(25,26)27-14-7-4-12(5-8-14)19(17(24)23(2)18(28)22-19)13-6-9-16(21)15(20)11-13/h4-9,11H,3,10H2,1-2H3,(H,22,28).
What are the key properties of [4-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] propane-1-sulfonate?
[4-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] propane-1-sulfonate has a molecular weight of 501.40 g/mol, XLogP of 3.30, 6 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-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] propane-1-sulfonate is sourced from PubChem (CID 59763916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).