5-[[2-bromo-4-(2-hydroxyethoxy)phenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one

C18H14BrFN2O3S — CID 71943704

IUPAC5-[[2-bromo-4-(2-hydroxyethoxy)phenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1C(=Cc2ccc(OCCO)cc2Br)NC(=S)N1c1ccccc1F
InChIInChI=1S/C18H14BrFN2O3S/c19-13-10-12(25-8-7-23)6-5-11(13)9-15-17(24)22(18(26)21-15)16-4-2-1-3-14(16)20/h1-6,9-10,23H,7-8H2,(H,21,26)
InChIKeyQTQRIKXUZMHSDO-UHFFFAOYSA-N
MW437.29 g/mol
LogP3.22
Rot. Bonds5

About 5-[[2-bromo-4-(2-hydroxyethoxy)phenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one

5-[[2-bromo-4-(2-hydroxyethoxy)phenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 71943704) has the molecular formula C18H14BrFN2O3S and a molecular weight of 437.29 g/mol. Its IUPAC name is 5-[[2-bromo-4-(2-hydroxyethoxy)phenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[[2-bromo-4-(2-hydroxyethoxy)phenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID71943704
Molecular FormulaC18H14BrFN2O3S
Molecular Weight437.29 g/mol
Exact Mass435.99
IUPAC Name5-[[2-bromo-4-(2-hydroxyethoxy)phenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1C(=Cc2ccc(OCCO)cc2Br)NC(=S)N1c1ccccc1F
InChIInChI=1S/C18H14BrFN2O3S/c19-13-10-12(25-8-7-23)6-5-11(13)9-15-17(24)22(18(26)21-15)16-4-2-1-3-14(16)20/h1-6,9-10,23H,7-8H2,(H,21,26)
InChIKeyQTQRIKXUZMHSDO-UHFFFAOYSA-N
XLogP3.22
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[[2-bromo-4-(2-hydroxyethoxy)phenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[2-bromo-4-(2-hydroxyethoxy)phenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[[2-bromo-4-(2-hydroxyethoxy)phenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one (CID 71943704) is 5-[[2-bromo-4-(2-hydroxyethoxy)phenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[[2-bromo-4-(2-hydroxyethoxy)phenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[[2-bromo-4-(2-hydroxyethoxy)phenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one is O=C1C(=Cc2ccc(OCCO)cc2Br)NC(=S)N1c1ccccc1F.
What is the InChIKey of 5-[[2-bromo-4-(2-hydroxyethoxy)phenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is QTQRIKXUZMHSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN2O3S/c19-13-10-12(25-8-7-23)6-5-11(13)9-15-17(24)22(18(26)21-15)16-4-2-1-3-14(16)20/h1-6,9-10,23H,7-8H2,(H,21,26).
What are the key properties of 5-[[2-bromo-4-(2-hydroxyethoxy)phenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one?
5-[[2-bromo-4-(2-hydroxyethoxy)phenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 437.29 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-bromo-4-(2-hydroxyethoxy)phenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 71943704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).