1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenyl)propa-1,2-dienyl]-2-sulfanylidenepyrimidin-4-one

C20H15ClN2O3S — CID 90833331

IUPAC1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenyl)propa-1,2-dienyl]-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccccc1C=C=Cc1c(O)n(-c2ccc(Cl)cc2)c(=S)[nH]c1=O
InChIInChI=1S/C20H15ClN2O3S/c1-26-17-8-3-2-5-13(17)6-4-7-16-18(24)22-20(27)23(19(16)25)15-11-9-14(21)10-12-15/h2-3,5-12,25H,1H3,(H,22,24,27)
InChIKeyAXCSAPFEXROUQF-UHFFFAOYSA-N
MW398.87 g/mol
LogP4.59
Rot. Bonds4

About 1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenyl)propa-1,2-dienyl]-2-sulfanylidenepyrimidin-4-one

1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenyl)propa-1,2-dienyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 90833331) has the molecular formula C20H15ClN2O3S and a molecular weight of 398.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenyl)propa-1,2-dienyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenyl)propa-1,2-dienyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID90833331
Molecular FormulaC20H15ClN2O3S
Molecular Weight398.87 g/mol
Exact Mass398.05
IUPAC Name1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenyl)propa-1,2-dienyl]-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccccc1C=C=Cc1c(O)n(-c2ccc(Cl)cc2)c(=S)[nH]c1=O
InChIInChI=1S/C20H15ClN2O3S/c1-26-17-8-3-2-5-13(17)6-4-7-16-18(24)22-20(27)23(19(16)25)15-11-9-14(21)10-12-15/h2-3,5-12,25H,1H3,(H,22,24,27)
InChIKeyAXCSAPFEXROUQF-UHFFFAOYSA-N
XLogP4.59
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenoxy)prop-1-enyl]-2-sulfanylidenepyrimidin-4-one
CID 90817823
1-(4-chlorophenyl)-5-(2,2-diphenylethenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 91020063
1-(4-chlorophenyl)-6-hydroxy-5-(3-phenylpropa-1,2-dienyl)pyrimidine-2,4-dione
CID 91565094
1-(4-chlorophenyl)-6-hydroxy-5-(3-hydroxybut-1-enyl)-2-sulfanylidenepyrimidin-4-one
CID 90706302
1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-(3,3,3-trifluoroprop-1-enyl)pyrimidin-4-one
CID 90825305
5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135840075
5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 91189841
4-[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]but-3-enoic acid
CID 90793639
1-(4-chlorophenyl)-6-hydroxy-5-[(E)-(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 135822120
1-(3-chloro-4-fluorophenyl)-5-[(2-ethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 137144872
1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-one
CID 91387205
5-[(5-chloro-2-methylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135840070

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenyl)propa-1,2-dienyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenyl)propa-1,2-dienyl]-2-sulfanylidenepyrimidin-4-one (CID 90833331) is 1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenyl)propa-1,2-dienyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenyl)propa-1,2-dienyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenyl)propa-1,2-dienyl]-2-sulfanylidenepyrimidin-4-one is COc1ccccc1C=C=Cc1c(O)n(-c2ccc(Cl)cc2)c(=S)[nH]c1=O.
What is the InChIKey of 1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenyl)propa-1,2-dienyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is AXCSAPFEXROUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O3S/c1-26-17-8-3-2-5-13(17)6-4-7-16-18(24)22-20(27)23(19(16)25)15-11-9-14(21)10-12-15/h2-3,5-12,25H,1H3,(H,22,24,27).
What are the key properties of 1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenyl)propa-1,2-dienyl]-2-sulfanylidenepyrimidin-4-one?
1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenyl)propa-1,2-dienyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 398.87 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenyl)propa-1,2-dienyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 90833331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).