5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C15H9N3O2S2 — CID 3887887

IUPAC5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)NC1=Cc1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C15H9N3O2S2/c19-13-10(17-15(21)18-13)7-8-5-6-11(20-8)14-16-9-3-1-2-4-12(9)22-14/h1-7H,(H2,17,18,19,21)
InChIKeyAJHQCXQRAYLZML-UHFFFAOYSA-N
MW327.39 g/mol
LogP2.90
Rot. Bonds2

About 5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 3887887) has the molecular formula C15H9N3O2S2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID3887887
Molecular FormulaC15H9N3O2S2
Molecular Weight327.39 g/mol
Exact Mass327.01
IUPAC Name5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1NC(=S)NC1=Cc1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C15H9N3O2S2/c19-13-10(17-15(21)18-13)7-8-5-6-11(20-8)14-16-9-3-1-2-4-12(9)22-14/h1-7H,(H2,17,18,19,21)
InChIKeyAJHQCXQRAYLZML-UHFFFAOYSA-N
XLogP2.90
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 52.90
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 5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 3887887) is 5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is O=C1NC(=S)NC1=Cc1ccc(-c2nc3ccccc3s2)o1.
What is the InChIKey of 5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is AJHQCXQRAYLZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O2S2/c19-13-10(17-15(21)18-13)7-8-5-6-11(20-8)14-16-9-3-1-2-4-12(9)22-14/h1-7H,(H2,17,18,19,21).
What are the key properties of 5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 327.39 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 3887887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).