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'}

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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).