(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C14H9N3O4S — CID 696244

IUPAC(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C14H9N3O4S/c18-13-11(15-14(22)16-13)7-10-4-5-12(21-10)8-2-1-3-9(6-8)17(19)20/h1-7H,(H2,15,16,18,22)/b11-7+
InChIKeyFRHFXSMLBDTBLY-YRNVUSSQSA-N
MW315.31 g/mol
LogP2.20
Rot. Bonds3

About (5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 696244) has the molecular formula C14H9N3O4S and a molecular weight of 315.31 g/mol. Its IUPAC name is (5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID696244
Molecular FormulaC14H9N3O4S
Molecular Weight315.31 g/mol
Exact Mass315.03
IUPAC Name(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)N/C1=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C14H9N3O4S/c18-13-11(15-14(22)16-13)7-10-4-5-12(21-10)8-2-1-3-9(6-8)17(19)20/h1-7H,(H2,15,16,18,22)/b11-7+
InChIKeyFRHFXSMLBDTBLY-YRNVUSSQSA-N
XLogP2.20
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 696244) is (5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is O=C1NC(=S)N/C1=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of (5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is FRHFXSMLBDTBLY-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H9N3O4S/c18-13-11(15-14(22)16-13)7-10-4-5-12(21-10)8-2-1-3-9(6-8)17(19)20/h1-7H,(H2,15,16,18,22)/b11-7+.
What are the key properties of (5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 315.31 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 696244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).