(5E)-5-[[6-(1-oxo-3H-2-benzofuran-5-yl)-3-pyridinyl]methylidene]-2-sulfanylideneimidazolidin-4-one

C17H11N3O3S — CID 57392678

IUPAC(5E)-5-[[6-(1-oxo-3H-2-benzofuran-5-yl)-3-pyridinyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)COC3=O)nc1
InChIInChI=1S/C17H11N3O3S/c21-15-14(19-17(24)20-15)5-9-1-4-13(18-7-9)10-2-3-12-11(6-10)8-23-16(12)22/h1-7H,8H2,(H2,19,20,21,24)/b14-5+
InChIKeyQTTTUOZWNNVDOU-LHHJGKSTSA-N
MW337.36 g/mol
LogP1.76
Rot. Bonds2

About (5E)-5-[[6-(1-oxo-3H-2-benzofuran-5-yl)-3-pyridinyl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[6-(1-oxo-3H-2-benzofuran-5-yl)-3-pyridinyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 57392678) has the molecular formula C17H11N3O3S and a molecular weight of 337.36 g/mol. Its IUPAC name is (5E)-5-[[6-(1-oxo-3H-2-benzofuran-5-yl)-3-pyridinyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[6-(1-oxo-3H-2-benzofuran-5-yl)-3-pyridinyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID57392678
Molecular FormulaC17H11N3O3S
Molecular Weight337.36 g/mol
Exact Mass337.05
IUPAC Name(5E)-5-[[6-(1-oxo-3H-2-benzofuran-5-yl)-3-pyridinyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)COC3=O)nc1
InChIInChI=1S/C17H11N3O3S/c21-15-14(19-17(24)20-15)5-9-1-4-13(18-7-9)10-2-3-12-11(6-10)8-23-16(12)22/h1-7H,8H2,(H2,19,20,21,24)/b14-5+
InChIKeyQTTTUOZWNNVDOU-LHHJGKSTSA-N
XLogP1.76
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[6-(1-oxo-3H-2-benzofuran-5-yl)-3-pyridinyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[6-(1-oxo-3H-2-benzofuran-5-yl)-3-pyridinyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 57392678) is (5E)-5-[[6-(1-oxo-3H-2-benzofuran-5-yl)-3-pyridinyl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[6-(1-oxo-3H-2-benzofuran-5-yl)-3-pyridinyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[6-(1-oxo-3H-2-benzofuran-5-yl)-3-pyridinyl]methylidene]-2-sulfanylideneimidazolidin-4-one is O=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)COC3=O)nc1.
What is the InChIKey of (5E)-5-[[6-(1-oxo-3H-2-benzofuran-5-yl)-3-pyridinyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is QTTTUOZWNNVDOU-LHHJGKSTSA-N. The full InChI is InChI=1S/C17H11N3O3S/c21-15-14(19-17(24)20-15)5-9-1-4-13(18-7-9)10-2-3-12-11(6-10)8-23-16(12)22/h1-7H,8H2,(H2,19,20,21,24)/b14-5+.
What are the key properties of (5E)-5-[[6-(1-oxo-3H-2-benzofuran-5-yl)-3-pyridinyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[6-(1-oxo-3H-2-benzofuran-5-yl)-3-pyridinyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 337.36 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[6-(1-oxo-3H-2-benzofuran-5-yl)-3-pyridinyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 57392678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).