1-(3-chlorophenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one

C15H10ClN3O2S — CID 873334

IUPAC1-(3-chlorophenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2cccc(Cl)c2)c(O)c1C=C1C=CC=N1
InChIInChI=1S/C15H10ClN3O2S/c16-9-3-1-5-11(7-9)19-14(21)12(13(20)18-15(19)22)8-10-4-2-6-17-10/h1-8,21H,(H,18,20,22)
InChIKeyWNFCILLJAUDHPZ-UHFFFAOYSA-N
MW331.78 g/mol
LogP3.24
Rot. Bonds2

About 1-(3-chlorophenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one

1-(3-chlorophenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 873334) has the molecular formula C15H10ClN3O2S and a molecular weight of 331.78 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID873334
Molecular FormulaC15H10ClN3O2S
Molecular Weight331.78 g/mol
Exact Mass331.02
IUPAC Name1-(3-chlorophenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2cccc(Cl)c2)c(O)c1C=C1C=CC=N1
InChIInChI=1S/C15H10ClN3O2S/c16-9-3-1-5-11(7-9)19-14(21)12(13(20)18-15(19)22)8-10-4-2-6-17-10/h1-8,21H,(H,18,20,22)
InChIKeyWNFCILLJAUDHPZ-UHFFFAOYSA-N
XLogP3.24
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 53.24
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

3-(4-Chlorophenyl)-6-hydroxy-2-sulfanyl-3,4-dihydropyrimidin-4-one
CID 885501
(5E)-1-(3-chlorophenyl)-5-[(morpholin-4-ylamino)methylidene]-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 135485069
(5E)-3-(3-chlorophenyl)-6-hydroxy-5-({[2-(piperidin-1-yl)ethyl]amino}methylidene)pyrimidine-2,4(3H,5H)-dione
CID 1605831
5-(aminomethylene)-1-(3-chlorophenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1713987
(5E)-1-(2-chlorophenyl)-5-({[2-(piperazin-1-yl)ethyl]amino}methylidene)-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 1913811
(E/Z)-5-((1H-pyrrol-2-yl)methylene)-1-(3-chlorophenyl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 135531517
1-(2-Fluorophenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
CID 917181
5-{[(2-Chlorophenyl)amino]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1502722
(E)-1-(3-chlorophenyl)-5-(((2-(piperazin-1-yl)ethyl)amino)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 1608605
5-(((3,5-dichlorophenyl)amino)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 135507065
1-(4-chlorophenyl)-6-hydroxy-5-[(E)-indol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one
CID 136074339
1-(2-Chlorophenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)pyrimidine-2,4-dione
CID 624405

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(3-chlorophenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one (CID 873334) is 1-(3-chlorophenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(3-chlorophenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(3-chlorophenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(-c2cccc(Cl)c2)c(O)c1C=C1C=CC=N1.
What is the InChIKey of 1-(3-chlorophenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is WNFCILLJAUDHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O2S/c16-9-3-1-5-11(7-9)19-14(21)12(13(20)18-15(19)22)8-10-4-2-6-17-10/h1-8,21H,(H,18,20,22).
What are the key properties of 1-(3-chlorophenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one?
1-(3-chlorophenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 331.78 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 873334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).