1-(4-chlorophenyl)-6-hydroxy-5-(3-hydroxybut-1-enyl)-2-sulfanylidenepyrimidin-4-one

C14H13ClN2O3S — CID 90706302

IUPAC1-(4-chlorophenyl)-6-hydroxy-5-(3-hydroxybut-1-enyl)-2-sulfanylidenepyrimidin-4-one
SMILESCC(O)C=Cc1c(O)n(-c2ccc(Cl)cc2)c(=S)[nH]c1=O
InChIInChI=1S/C14H13ClN2O3S/c1-8(18)2-7-11-12(19)16-14(21)17(13(11)20)10-5-3-9(15)4-6-10/h2-8,18,20H,1H3,(H,16,19,21)
InChIKeyOYLYJRWUMVUQLU-UHFFFAOYSA-N
MW324.79 g/mol
LogP2.65
Rot. Bonds3

About 1-(4-chlorophenyl)-6-hydroxy-5-(3-hydroxybut-1-enyl)-2-sulfanylidenepyrimidin-4-one

1-(4-chlorophenyl)-6-hydroxy-5-(3-hydroxybut-1-enyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 90706302) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-hydroxy-5-(3-hydroxybut-1-enyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6-hydroxy-5-(3-hydroxybut-1-enyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID90706302
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Name1-(4-chlorophenyl)-6-hydroxy-5-(3-hydroxybut-1-enyl)-2-sulfanylidenepyrimidin-4-one
SMILESCC(O)C=Cc1c(O)n(-c2ccc(Cl)cc2)c(=S)[nH]c1=O
InChIInChI=1S/C14H13ClN2O3S/c1-8(18)2-7-11-12(19)16-14(21)17(13(11)20)10-5-3-9(15)4-6-10/h2-8,18,20H,1H3,(H,16,19,21)
InChIKeyOYLYJRWUMVUQLU-UHFFFAOYSA-N
XLogP2.65
TPSA78.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(4-chlorophenyl)-6-hydroxy-5-(3-hydroxybut-1-enyl)-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

Related Compounds

1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-(3,3,3-trifluoroprop-1-enyl)pyrimidin-4-one
CID 90825305
4-[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]but-3-enoic acid
CID 90793639
1-(4-chlorophenyl)-5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844595
1-(4-chlorophenyl)-5-(2,2-diphenylethenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 91020063
1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenoxy)prop-1-enyl]-2-sulfanylidenepyrimidin-4-one
CID 90817823
tert-butyl 2-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]piperidine-1-carboxylate
CID 91138289
1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(methyliminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 137144791
5-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]-6-imino-1,3-dimethyl-1,3-diazinane-2,4-dione
CID 136656438
1-(4-chlorophenyl)-6-hydroxy-5-[3-(2-methoxyphenyl)propa-1,2-dienyl]-2-sulfanylidenepyrimidin-4-one
CID 90833331
5-[(5-chloro-2-methylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135840070
1-(4-chlorophenyl)-6-hydroxy-5-[(E)-(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 135822120
1-(3-chloro-4-fluorophenyl)-5-[(3,5-dimethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 137144778

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6-hydroxy-5-(3-hydroxybut-1-enyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(4-chlorophenyl)-6-hydroxy-5-(3-hydroxybut-1-enyl)-2-sulfanylidenepyrimidin-4-one (CID 90706302) is 1-(4-chlorophenyl)-6-hydroxy-5-(3-hydroxybut-1-enyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(4-chlorophenyl)-6-hydroxy-5-(3-hydroxybut-1-enyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(4-chlorophenyl)-6-hydroxy-5-(3-hydroxybut-1-enyl)-2-sulfanylidenepyrimidin-4-one is CC(O)C=Cc1c(O)n(-c2ccc(Cl)cc2)c(=S)[nH]c1=O.
What is the InChIKey of 1-(4-chlorophenyl)-6-hydroxy-5-(3-hydroxybut-1-enyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is OYLYJRWUMVUQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c1-8(18)2-7-11-12(19)16-14(21)17(13(11)20)10-5-3-9(15)4-6-10/h2-8,18,20H,1H3,(H,16,19,21).
What are the key properties of 1-(4-chlorophenyl)-6-hydroxy-5-(3-hydroxybut-1-enyl)-2-sulfanylidenepyrimidin-4-one?
1-(4-chlorophenyl)-6-hydroxy-5-(3-hydroxybut-1-enyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 324.79 g/mol, XLogP of 2.65, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-6-hydroxy-5-(3-hydroxybut-1-enyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 90706302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).