(5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

C16H11ClN2OS2 — CID 684943

IUPAC(5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C/c1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C16H11ClN2OS2/c17-11-5-7-12(8-6-11)22-14-4-2-1-3-10(14)9-13-15(20)19-16(21)18-13/h1-9H,(H2,18,19,20,21)/b13-9+
InChIKeyBJCYKPJUWQHRMU-UKTHLTGXSA-N
MW346.86 g/mol
LogP3.84
Rot. Bonds3

About (5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 684943) has the molecular formula C16H11ClN2OS2 and a molecular weight of 346.86 g/mol. Its IUPAC name is (5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID684943
Molecular FormulaC16H11ClN2OS2
Molecular Weight346.86 g/mol
Exact Mass346.00
IUPAC Name(5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C/c1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C16H11ClN2OS2/c17-11-5-7-12(8-6-11)22-14-4-2-1-3-10(14)9-13-15(20)19-16(21)18-13/h1-9H,(H2,18,19,20,21)/b13-9+
InChIKeyBJCYKPJUWQHRMU-UKTHLTGXSA-N
XLogP3.84
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 684943) is (5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is O=C1NC(=S)N/C1=C/c1ccccc1Sc1ccc(Cl)cc1.
What is the InChIKey of (5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is BJCYKPJUWQHRMU-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H11ClN2OS2/c17-11-5-7-12(8-6-11)22-14-4-2-1-3-10(14)9-13-15(20)19-16(21)18-13/h1-9H,(H2,18,19,20,21)/b13-9+.
What are the key properties of (5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 346.86 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 684943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).