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

C20H12N2O3S2 — CID 57397967

IUPAC(5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)-1-benzothiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C/c1cc2cc(-c3ccc4c(c3)COC4=O)ccc2s1
InChIInChI=1S/C20H12N2O3S2/c23-18-16(21-20(26)22-18)8-14-7-12-5-11(2-4-17(12)27-14)10-1-3-15-13(6-10)9-25-19(15)24/h1-8H,9H2,(H2,21,22,23,26)/b16-8+
InChIKeyIMDJEWJYMDXIRU-LZYBPNLTSA-N
MW392.46 g/mol
LogP3.58
Rot. Bonds2

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

(5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)-1-benzothiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 57397967) has the molecular formula C20H12N2O3S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is (5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)-1-benzothiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)-1-benzothiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID57397967
Molecular FormulaC20H12N2O3S2
Molecular Weight392.46 g/mol
Exact Mass392.03
IUPAC Name(5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)-1-benzothiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C/c1cc2cc(-c3ccc4c(c3)COC4=O)ccc2s1
InChIInChI=1S/C20H12N2O3S2/c23-18-16(21-20(26)22-18)8-14-7-12-5-11(2-4-17(12)27-14)10-1-3-15-13(6-10)9-25-19(15)24/h1-8H,9H2,(H2,21,22,23,26)/b16-8+
InChIKeyIMDJEWJYMDXIRU-LZYBPNLTSA-N
XLogP3.58
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.58
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-[[5-(1-oxo-3H-2-benzofuran-5-yl)-1-benzothiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)-1-benzothiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 57397967) is (5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)-1-benzothiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)-1-benzothiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)-1-benzothiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is O=C1NC(=S)N/C1=C/c1cc2cc(-c3ccc4c(c3)COC4=O)ccc2s1.
What is the InChIKey of (5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)-1-benzothiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is IMDJEWJYMDXIRU-LZYBPNLTSA-N. The full InChI is InChI=1S/C20H12N2O3S2/c23-18-16(21-20(26)22-18)8-14-7-12-5-11(2-4-17(12)27-14)10-1-3-15-13(6-10)9-25-19(15)24/h1-8H,9H2,(H2,21,22,23,26)/b16-8+.
What are the key properties of (5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)-1-benzothiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)-1-benzothiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 392.46 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)-1-benzothiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 57397967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).