(5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one

C15H14N4OS — CID 879905

IUPAC(5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc(/C=C2/NC(=S)NC2=O)c(C)n1-c1cccnc1
InChIInChI=1S/C15H14N4OS/c1-9-6-11(7-13-14(20)18-15(21)17-13)10(2)19(9)12-4-3-5-16-8-12/h3-8H,1-2H3,(H2,17,18,20,21)/b13-7+
InChIKeyZDCUOFZHNVJESK-NTUHNPAUSA-N
MW298.37 g/mol
LogP1.83
Rot. Bonds2

About (5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 879905) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is (5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID879905
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Name(5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc(/C=C2/NC(=S)NC2=O)c(C)n1-c1cccnc1
InChIInChI=1S/C15H14N4OS/c1-9-6-11(7-13-14(20)18-15(21)17-13)10(2)19(9)12-4-3-5-16-8-12/h3-8H,1-2H3,(H2,17,18,20,21)/b13-7+
InChIKeyZDCUOFZHNVJESK-NTUHNPAUSA-N
XLogP1.83
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'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-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 879905) is (5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is Cc1cc(/C=C2/NC(=S)NC2=O)c(C)n1-c1cccnc1.
What is the InChIKey of (5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is ZDCUOFZHNVJESK-NTUHNPAUSA-N. The full InChI is InChI=1S/C15H14N4OS/c1-9-6-11(7-13-14(20)18-15(21)17-13)10(2)19(9)12-4-3-5-16-8-12/h3-8H,1-2H3,(H2,17,18,20,21)/b13-7+.
What are the key properties of (5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 298.37 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 879905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).