(5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

C10H6BrIN2O2S — CID 1363357

IUPAC(5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C/c1cc(Br)c(O)c(I)c1
InChIInChI=1S/C10H6BrIN2O2S/c11-5-1-4(2-6(12)8(5)15)3-7-9(16)14-10(17)13-7/h1-3,15H,(H2,13,14,16,17)/b7-3+
InChIKeyBSPHXAUMDMRPET-XVNBXDOJSA-N
MW425.05 g/mol
LogP2.10
Rot. Bonds1

About (5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 1363357) has the molecular formula C10H6BrIN2O2S and a molecular weight of 425.05 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID1363357
Molecular FormulaC10H6BrIN2O2S
Molecular Weight425.05 g/mol
Exact Mass423.84
IUPAC Name(5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C/c1cc(Br)c(O)c(I)c1
InChIInChI=1S/C10H6BrIN2O2S/c11-5-1-4(2-6(12)8(5)15)3-7-9(16)14-10(17)13-7/h1-3,15H,(H2,13,14,16,17)/b7-3+
InChIKeyBSPHXAUMDMRPET-XVNBXDOJSA-N
XLogP2.10
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.05
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 1363357) is (5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is O=C1NC(=S)N/C1=C/c1cc(Br)c(O)c(I)c1.
What is the InChIKey of (5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is BSPHXAUMDMRPET-XVNBXDOJSA-N. The full InChI is InChI=1S/C10H6BrIN2O2S/c11-5-1-4(2-6(12)8(5)15)3-7-9(16)14-10(17)13-7/h1-3,15H,(H2,13,14,16,17)/b7-3+.
What are the key properties of (5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 425.05 g/mol, XLogP of 2.10, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 1363357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).