6-hydroxy-5-[(E)-pyrrol-2-ylidenemethyl]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one

C16H10F3N3O2S — CID 135420775

IUPAC6-hydroxy-5-[(E)-pyrrol-2-ylidenemethyl]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2cccc(C(F)(F)F)c2)c(O)c1/C=C1\C=CC=N1
InChIInChI=1S/C16H10F3N3O2S/c17-16(18,19)9-3-1-5-11(7-9)22-14(24)12(13(23)21-15(22)25)8-10-4-2-6-20-10/h1-8,24H,(H,21,23,25)/b10-8+
InChIKeyHHPZRRQYYVMKOS-CSKARUKUSA-N
MW365.34 g/mol
LogP3.60
Rot. Bonds2

About 6-hydroxy-5-[(E)-pyrrol-2-ylidenemethyl]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one

6-hydroxy-5-[(E)-pyrrol-2-ylidenemethyl]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one (PubChem CID 135420775) has the molecular formula C16H10F3N3O2S and a molecular weight of 365.34 g/mol. Its IUPAC name is 6-hydroxy-5-[(E)-pyrrol-2-ylidenemethyl]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[(E)-pyrrol-2-ylidenemethyl]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one
PubChem CID135420775
Molecular FormulaC16H10F3N3O2S
Molecular Weight365.34 g/mol
Exact Mass365.04
IUPAC Name6-hydroxy-5-[(E)-pyrrol-2-ylidenemethyl]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2cccc(C(F)(F)F)c2)c(O)c1/C=C1\C=CC=N1
InChIInChI=1S/C16H10F3N3O2S/c17-16(18,19)9-3-1-5-11(7-9)22-14(24)12(13(23)21-15(22)25)8-10-4-2-6-20-10/h1-8,24H,(H,21,23,25)/b10-8+
InChIKeyHHPZRRQYYVMKOS-CSKARUKUSA-N
XLogP3.60
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(E)-pyrrol-2-ylidenemethyl]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[(E)-pyrrol-2-ylidenemethyl]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one (CID 135420775) is 6-hydroxy-5-[(E)-pyrrol-2-ylidenemethyl]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[(E)-pyrrol-2-ylidenemethyl]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[(E)-pyrrol-2-ylidenemethyl]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one is O=c1[nH]c(=S)n(-c2cccc(C(F)(F)F)c2)c(O)c1/C=C1\C=CC=N1.
What is the InChIKey of 6-hydroxy-5-[(E)-pyrrol-2-ylidenemethyl]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one?
The InChIKey is HHPZRRQYYVMKOS-CSKARUKUSA-N. The full InChI is InChI=1S/C16H10F3N3O2S/c17-16(18,19)9-3-1-5-11(7-9)22-14(24)12(13(23)21-15(22)25)8-10-4-2-6-20-10/h1-8,24H,(H,21,23,25)/b10-8+.
What are the key properties of 6-hydroxy-5-[(E)-pyrrol-2-ylidenemethyl]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one?
6-hydroxy-5-[(E)-pyrrol-2-ylidenemethyl]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one has a molecular weight of 365.34 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(E)-pyrrol-2-ylidenemethyl]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one is sourced from PubChem (CID 135420775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).