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

C16H10N2O3S2 — CID 57397966

IUPAC(5E)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C/c1cc(-c2ccc3c(c2)COC3=O)cs1
InChIInChI=1S/C16H10N2O3S2/c19-14-13(17-16(22)18-14)5-11-4-10(7-23-11)8-1-2-12-9(3-8)6-21-15(12)20/h1-5,7H,6H2,(H2,17,18,19,22)/b13-5+
InChIKeyCMOYHYQEGSOTRT-WLRTZDKTSA-N
MW342.40 g/mol
LogP2.43
Rot. Bonds2

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

(5E)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 57397966) has the molecular formula C16H10N2O3S2 and a molecular weight of 342.40 g/mol. Its IUPAC name is (5E)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID57397966
Molecular FormulaC16H10N2O3S2
Molecular Weight342.40 g/mol
Exact Mass342.01
IUPAC Name(5E)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C/c1cc(-c2ccc3c(c2)COC3=O)cs1
InChIInChI=1S/C16H10N2O3S2/c19-14-13(17-16(22)18-14)5-11-4-10(7-23-11)8-1-2-12-9(3-8)6-21-15(12)20/h1-5,7H,6H2,(H2,17,18,19,22)/b13-5+
InChIKeyCMOYHYQEGSOTRT-WLRTZDKTSA-N
XLogP2.43
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.43
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-[[4-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 57397966) is (5E)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is O=C1NC(=S)N/C1=C/c1cc(-c2ccc3c(c2)COC3=O)cs1.
What is the InChIKey of (5E)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is CMOYHYQEGSOTRT-WLRTZDKTSA-N. The full InChI is InChI=1S/C16H10N2O3S2/c19-14-13(17-16(22)18-14)5-11-4-10(7-23-11)8-1-2-12-9(3-8)6-21-15(12)20/h1-5,7H,6H2,(H2,17,18,19,22)/b13-5+.
What are the key properties of (5E)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 342.40 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 57397966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).