1-(4-chlorophenyl)-5-(2,2-diphenylethenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C24H17ClN2O2S — CID 91020063

IUPAC1-(4-chlorophenyl)-5-(2,2-diphenylethenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(Cl)cc2)c(O)c1C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H17ClN2O2S/c25-18-11-13-19(14-12-18)27-23(29)21(22(28)26-24(27)30)15-20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-15,29H,(H,26,28,30)
InChIKeyJMEKZAUQOCZRIE-UHFFFAOYSA-N
MW432.93 g/mol
LogP5.84
Rot. Bonds4

About 1-(4-chlorophenyl)-5-(2,2-diphenylethenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one

1-(4-chlorophenyl)-5-(2,2-diphenylethenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 91020063) has the molecular formula C24H17ClN2O2S and a molecular weight of 432.93 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-(2,2-diphenylethenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-(2,2-diphenylethenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID91020063
Molecular FormulaC24H17ClN2O2S
Molecular Weight432.93 g/mol
Exact Mass432.07
IUPAC Name1-(4-chlorophenyl)-5-(2,2-diphenylethenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(Cl)cc2)c(O)c1C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H17ClN2O2S/c25-18-11-13-19(14-12-18)27-23(29)21(22(28)26-24(27)30)15-20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-15,29H,(H,26,28,30)
InChIKeyJMEKZAUQOCZRIE-UHFFFAOYSA-N
XLogP5.84
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.93
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-(3,3,3-trifluoroprop-1-enyl)pyrimidin-4-one
CID 90825305
1-(4-chlorophenyl)-5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844595
4-[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]but-3-enoic acid
CID 90793639
1-(4-chlorophenyl)-6-hydroxy-5-(3-hydroxybut-1-enyl)-2-sulfanylidenepyrimidin-4-one
CID 90706302
1-(4-chlorophenyl)-6-hydroxy-5-[(E)-(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 135822120
1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenyl)propa-1,2-dienyl]-2-sulfanylidenepyrimidin-4-one
CID 90833331
1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenoxy)prop-1-enyl]-2-sulfanylidenepyrimidin-4-one
CID 90817823
N-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide
CID 135420801
1-(3-chloro-4-fluorophenyl)-5-[(2-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 4033877
1-(4-chlorophenyl)-6-hydroxy-5-(3-phenylpropa-1,2-dienyl)pyrimidine-2,4-dione
CID 91565094
1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(methyliminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 137144791
5-[(4-benzoyl-1-methylpyrrol-2-yl)methyl]-1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 91033080

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-(2,2-diphenylethenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(4-chlorophenyl)-5-(2,2-diphenylethenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 91020063) is 1-(4-chlorophenyl)-5-(2,2-diphenylethenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(4-chlorophenyl)-5-(2,2-diphenylethenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(4-chlorophenyl)-5-(2,2-diphenylethenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(-c2ccc(Cl)cc2)c(O)c1C=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(4-chlorophenyl)-5-(2,2-diphenylethenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is JMEKZAUQOCZRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O2S/c25-18-11-13-19(14-12-18)27-23(29)21(22(28)26-24(27)30)15-20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-15,29H,(H,26,28,30).
What are the key properties of 1-(4-chlorophenyl)-5-(2,2-diphenylethenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
1-(4-chlorophenyl)-5-(2,2-diphenylethenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 432.93 g/mol, XLogP of 5.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-(2,2-diphenylethenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 91020063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).