5-(benzimidazol-2-ylidenemethyl)-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C18H11FN4O2S — CID 1390750

IUPAC5-(benzimidazol-2-ylidenemethyl)-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(F)cc2)c(O)c1C=C1N=c2ccccc2=N1
InChIInChI=1S/C18H11FN4O2S/c19-10-5-7-11(8-6-10)23-17(25)12(16(24)22-18(23)26)9-15-20-13-3-1-2-4-14(13)21-15/h1-9,25H,(H,22,24,26)
InChIKeyABNHELISEBRHBA-UHFFFAOYSA-N
MW366.38 g/mol
LogP1.99
Rot. Bonds2

About 5-(benzimidazol-2-ylidenemethyl)-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one

5-(benzimidazol-2-ylidenemethyl)-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 1390750) has the molecular formula C18H11FN4O2S and a molecular weight of 366.38 g/mol. Its IUPAC name is 5-(benzimidazol-2-ylidenemethyl)-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-(benzimidazol-2-ylidenemethyl)-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID1390750
Molecular FormulaC18H11FN4O2S
Molecular Weight366.38 g/mol
Exact Mass366.06
IUPAC Name5-(benzimidazol-2-ylidenemethyl)-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(F)cc2)c(O)c1C=C1N=c2ccccc2=N1
InChIInChI=1S/C18H11FN4O2S/c19-10-5-7-11(8-6-10)23-17(25)12(16(24)22-18(23)26)9-15-20-13-3-1-2-4-14(13)21-15/h1-9,25H,(H,22,24,26)
InChIKeyABNHELISEBRHBA-UHFFFAOYSA-N
XLogP1.99
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-(benzimidazol-2-ylidenemethyl)-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(benzimidazol-2-ylidenemethyl)-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-(benzimidazol-2-ylidenemethyl)-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 1390750) is 5-(benzimidazol-2-ylidenemethyl)-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-(benzimidazol-2-ylidenemethyl)-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-(benzimidazol-2-ylidenemethyl)-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(-c2ccc(F)cc2)c(O)c1C=C1N=c2ccccc2=N1.
What is the InChIKey of 5-(benzimidazol-2-ylidenemethyl)-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is ABNHELISEBRHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN4O2S/c19-10-5-7-11(8-6-10)23-17(25)12(16(24)22-18(23)26)9-15-20-13-3-1-2-4-14(13)21-15/h1-9,25H,(H,22,24,26).
What are the key properties of 5-(benzimidazol-2-ylidenemethyl)-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
5-(benzimidazol-2-ylidenemethyl)-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 366.38 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzimidazol-2-ylidenemethyl)-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 1390750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).