5-[[3-(4-fluorophenyl)pyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one

C26H17FN4O3S — CID 136618560

IUPAC5-[[3-(4-fluorophenyl)pyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(Oc3ccccc3)cc2)c(O)c1C=C1C=NN=C1c1ccc(F)cc1
InChIInChI=1S/C26H17FN4O3S/c27-18-8-6-16(7-9-18)23-17(15-28-30-23)14-22-24(32)29-26(35)31(25(22)33)19-10-12-21(13-11-19)34-20-4-2-1-3-5-20/h1-15,33H,(H,29,32,35)
InChIKeyGNEUGRNDBHFVOV-UHFFFAOYSA-N
MW484.51 g/mol
LogP5.40
Rot. Bonds5

About 5-[[3-(4-fluorophenyl)pyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one

5-[[3-(4-fluorophenyl)pyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 136618560) has the molecular formula C26H17FN4O3S and a molecular weight of 484.51 g/mol. Its IUPAC name is 5-[[3-(4-fluorophenyl)pyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[[3-(4-fluorophenyl)pyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID136618560
Molecular FormulaC26H17FN4O3S
Molecular Weight484.51 g/mol
Exact Mass484.10
IUPAC Name5-[[3-(4-fluorophenyl)pyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(Oc3ccccc3)cc2)c(O)c1C=C1C=NN=C1c1ccc(F)cc1
InChIInChI=1S/C26H17FN4O3S/c27-18-8-6-16(7-9-18)23-17(15-28-30-23)14-22-24(32)29-26(35)31(25(22)33)19-10-12-21(13-11-19)34-20-4-2-1-3-5-20/h1-15,33H,(H,29,32,35)
InChIKeyGNEUGRNDBHFVOV-UHFFFAOYSA-N
XLogP5.40
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.51
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-benzyl-5-(((4-ethoxyphenyl)amino)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 3410008
(5E)-5-(1H-indol-3-ylmethylidene)-1-(4-methoxyphenyl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 135451142
(5E)-1-(4-ethoxyphenyl)-5-(1H-indol-3-ylmethylene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 135477979
5-{[(4-fluorobenzyl)amino]methylene}-1-(4-methoxyphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1379785
5-{[(2-fluorophenyl)amino]methylene}-1-(4-methoxyphenyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 1379810
1-(4-Ethoxyphenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione
CID 3110323
6-Hydroxy-5-(indol-3-ylidenemethyl)-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1040694
5-[(4-fluoroanilino)methylene]-1-(4-methoxyphenyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 1134253
3-(4-fluorophenyl)-N-[(4-phenoxyphenyl)carbamothioyl]propanamide
CID 21981278
N-[[4-(5,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-4-yloxy)-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
CID 90928468
N-(4-ethoxyphenyl)-2-[3-[2-(2-fluorophenyl)ethyl]-5-hydroxy-1-phenyl-2-sulfanylideneimidazol-4-yl]acetamide
CID 123374088
5-[(5-Fluoroindol-3-ylidene)methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 136629783

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-fluorophenyl)pyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[[3-(4-fluorophenyl)pyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one (CID 136618560) is 5-[[3-(4-fluorophenyl)pyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[[3-(4-fluorophenyl)pyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[[3-(4-fluorophenyl)pyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(-c2ccc(Oc3ccccc3)cc2)c(O)c1C=C1C=NN=C1c1ccc(F)cc1.
What is the InChIKey of 5-[[3-(4-fluorophenyl)pyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is GNEUGRNDBHFVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17FN4O3S/c27-18-8-6-16(7-9-18)23-17(15-28-30-23)14-22-24(32)29-26(35)31(25(22)33)19-10-12-21(13-11-19)34-20-4-2-1-3-5-20/h1-15,33H,(H,29,32,35).
What are the key properties of 5-[[3-(4-fluorophenyl)pyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
5-[[3-(4-fluorophenyl)pyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 484.51 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4-fluorophenyl)pyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 136618560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).