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

C19H18BrFN2O4S2 — CID 59763919

IUPAC[3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] propane-2-sulfonate
SMILESCC(C)S(=O)(=O)Oc1cccc(C2(c3ccc(F)c(Br)c3)NC(=S)N(C)C2=O)c1
InChIInChI=1S/C19H18BrFN2O4S2/c1-11(2)29(25,26)27-14-6-4-5-12(9-14)19(17(24)23(3)18(28)22-19)13-7-8-16(21)15(20)10-13/h4-11H,1-3H3,(H,22,28)
InChIKeyIAWGFIOUQDEKCE-UHFFFAOYSA-N
MW501.40 g/mol
LogP3.30
Rot. Bonds5

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

[3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] propane-2-sulfonate (PubChem CID 59763919) has the molecular formula C19H18BrFN2O4S2 and a molecular weight of 501.40 g/mol. Its IUPAC name is [3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] propane-2-sulfonate.

Molecular Properties

Compound Name[3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] propane-2-sulfonate
PubChem CID59763919
Molecular FormulaC19H18BrFN2O4S2
Molecular Weight501.40 g/mol
Exact Mass499.99
IUPAC Name[3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] propane-2-sulfonate
SMILESCC(C)S(=O)(=O)Oc1cccc(C2(c3ccc(F)c(Br)c3)NC(=S)N(C)C2=O)c1
InChIInChI=1S/C19H18BrFN2O4S2/c1-11(2)29(25,26)27-14-6-4-5-12(9-14)19(17(24)23(3)18(28)22-19)13-7-8-16(21)15(20)10-13/h4-11H,1-3H3,(H,22,28)
InChIKeyIAWGFIOUQDEKCE-UHFFFAOYSA-N
XLogP3.30
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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 [3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] propane-2-sulfonate?
The IUPAC name of [3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] propane-2-sulfonate (CID 59763919) is [3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] propane-2-sulfonate.
What is the SMILES notation for [3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] propane-2-sulfonate?
The canonical SMILES for [3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] propane-2-sulfonate is CC(C)S(=O)(=O)Oc1cccc(C2(c3ccc(F)c(Br)c3)NC(=S)N(C)C2=O)c1.
What is the InChIKey of [3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] propane-2-sulfonate?
The InChIKey is IAWGFIOUQDEKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN2O4S2/c1-11(2)29(25,26)27-14-6-4-5-12(9-14)19(17(24)23(3)18(28)22-19)13-7-8-16(21)15(20)10-13/h4-11H,1-3H3,(H,22,28).
What are the key properties of [3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] propane-2-sulfonate?
[3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] propane-2-sulfonate has a molecular weight of 501.40 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] propane-2-sulfonate is sourced from PubChem (CID 59763919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).