2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]-1,3-diphenylpropane-1,3-dione

C19H14N2O3S — CID 3004781

IUPAC2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]-1,3-diphenylpropane-1,3-dione
SMILESO=C1CN(C=C(C(=O)c2ccccc2)C(=O)c2ccccc2)C(=S)N1
InChIInChI=1S/C19H14N2O3S/c22-16-12-21(19(25)20-16)11-15(17(23)13-7-3-1-4-8-13)18(24)14-9-5-2-6-10-14/h1-11H,12H2,(H,20,22,25)
InChIKeyHKJIQMDMUOPLCF-UHFFFAOYSA-N
MW350.40 g/mol
LogP2.35
Rot. Bonds5

About 2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]-1,3-diphenylpropane-1,3-dione

2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]-1,3-diphenylpropane-1,3-dione (PubChem CID 3004781) has the molecular formula C19H14N2O3S and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]-1,3-diphenylpropane-1,3-dione.

Molecular Properties

Compound Name2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]-1,3-diphenylpropane-1,3-dione
PubChem CID3004781
Molecular FormulaC19H14N2O3S
Molecular Weight350.40 g/mol
Exact Mass350.07
IUPAC Name2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]-1,3-diphenylpropane-1,3-dione
SMILESO=C1CN(C=C(C(=O)c2ccccc2)C(=O)c2ccccc2)C(=S)N1
InChIInChI=1S/C19H14N2O3S/c22-16-12-21(19(25)20-16)11-15(17(23)13-7-3-1-4-8-13)18(24)14-9-5-2-6-10-14/h1-11H,12H2,(H,20,22,25)
InChIKeyHKJIQMDMUOPLCF-UHFFFAOYSA-N
XLogP2.35
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]-1,3-diphenylpropane-1,3-dione?
The IUPAC name of 2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]-1,3-diphenylpropane-1,3-dione (CID 3004781) is 2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]-1,3-diphenylpropane-1,3-dione.
What is the SMILES notation for 2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]-1,3-diphenylpropane-1,3-dione?
The canonical SMILES for 2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]-1,3-diphenylpropane-1,3-dione is O=C1CN(C=C(C(=O)c2ccccc2)C(=O)c2ccccc2)C(=S)N1.
What is the InChIKey of 2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]-1,3-diphenylpropane-1,3-dione?
The InChIKey is HKJIQMDMUOPLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3S/c22-16-12-21(19(25)20-16)11-15(17(23)13-7-3-1-4-8-13)18(24)14-9-5-2-6-10-14/h1-11H,12H2,(H,20,22,25).
What are the key properties of 2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]-1,3-diphenylpropane-1,3-dione?
2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]-1,3-diphenylpropane-1,3-dione has a molecular weight of 350.40 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]-1,3-diphenylpropane-1,3-dione is sourced from PubChem (CID 3004781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).