6-hydroxy-1-(2-methylphenyl)-5-[(Z)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one

C16H13N3O2S — CID 135440705

IUPAC6-hydroxy-1-(2-methylphenyl)-5-[(Z)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCc1ccccc1-n1c(O)c(/C=C2/C=CC=N2)c(=O)[nH]c1=S
InChIInChI=1S/C16H13N3O2S/c1-10-5-2-3-7-13(10)19-15(21)12(14(20)18-16(19)22)9-11-6-4-8-17-11/h2-9,21H,1H3,(H,18,20,22)/b11-9-
InChIKeyZVKVKNDKZFCIFO-LUAWRHEFSA-N
MW311.37 g/mol
LogP2.89
Rot. Bonds2

About 6-hydroxy-1-(2-methylphenyl)-5-[(Z)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one

6-hydroxy-1-(2-methylphenyl)-5-[(Z)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 135440705) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 6-hydroxy-1-(2-methylphenyl)-5-[(Z)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-1-(2-methylphenyl)-5-[(Z)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID135440705
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name6-hydroxy-1-(2-methylphenyl)-5-[(Z)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCc1ccccc1-n1c(O)c(/C=C2/C=CC=N2)c(=O)[nH]c1=S
InChIInChI=1S/C16H13N3O2S/c1-10-5-2-3-7-13(10)19-15(21)12(14(20)18-16(19)22)9-11-6-4-8-17-11/h2-9,21H,1H3,(H,18,20,22)/b11-9-
InChIKeyZVKVKNDKZFCIFO-LUAWRHEFSA-N
XLogP2.89
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-hydroxy-1-(2-methylphenyl)-5-[(Z)-pyrrol-2-ylidenemethyl]-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

6-hydroxy-1-phenyl-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
CID 760742
1-(3,5-dimethylphenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
CID 1390650
1-(5-chloro-2-methylphenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)pyrimidine-2,4-dione
CID 1398199
1-(5-chloro-2-methylphenyl)-6-hydroxy-5-[(Z)-pyrrol-2-ylidenemethyl]pyrimidine-2,4-dione
CID 137229454
6-hydroxy-1-(4-methylphenyl)-5-[(E)-pyrrol-2-ylidenemethyl]pyrimidine-2,4-dione
CID 135469953
1-ethyl-6-hydroxy-5-[(E)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one
CID 135446797
6-hydroxy-5-[(E)-pyrrol-2-ylidenemethyl]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-one
CID 135420775
5-[(Z)-(5-bromo-2-methylindol-3-ylidene)methyl]-6-hydroxy-1-(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one
CID 135490176
1-(4-chlorophenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)pyrimidine-2,4-dione
CID 873272
6-hydroxy-1-(4-iodophenyl)-5-[(Z)-pyrrol-2-ylidenemethyl]pyrimidine-2,4-dione
CID 135481568
5-ethyl-6-hydroxy-1-(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one
CID 3904395
1-benzyl-6-hydroxy-5-(pyrrol-2-ylidenemethyl)pyrimidine-2,4-dione
CID 879865

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-(2-methylphenyl)-5-[(Z)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-1-(2-methylphenyl)-5-[(Z)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one (CID 135440705) is 6-hydroxy-1-(2-methylphenyl)-5-[(Z)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-1-(2-methylphenyl)-5-[(Z)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-1-(2-methylphenyl)-5-[(Z)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one is Cc1ccccc1-n1c(O)c(/C=C2/C=CC=N2)c(=O)[nH]c1=S.
What is the InChIKey of 6-hydroxy-1-(2-methylphenyl)-5-[(Z)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is ZVKVKNDKZFCIFO-LUAWRHEFSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-10-5-2-3-7-13(10)19-15(21)12(14(20)18-16(19)22)9-11-6-4-8-17-11/h2-9,21H,1H3,(H,18,20,22)/b11-9-.
What are the key properties of 6-hydroxy-1-(2-methylphenyl)-5-[(Z)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-1-(2-methylphenyl)-5-[(Z)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 311.37 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-(2-methylphenyl)-5-[(Z)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135440705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).