5-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione

C15H12FN3O5S — CID 135895706

IUPAC5-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccc(F)cc2)c(O)c1/C=N/[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C15H12FN3O5S/c16-9-1-3-11(4-2-9)19-14(21)12(13(20)18-15(19)22)7-17-10-5-6-25(23,24)8-10/h1-7,10,21H,8H2,(H,18,20,22)/b17-7+/t10-/m0/s1
InChIKeyWKVMXVSDTIZOJT-GBYSLYJZSA-N
MW365.34 g/mol
LogP0.10
Rot. Bonds3

About 5-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione

5-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione (PubChem CID 135895706) has the molecular formula C15H12FN3O5S and a molecular weight of 365.34 g/mol. Its IUPAC name is 5-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
PubChem CID135895706
Molecular FormulaC15H12FN3O5S
Molecular Weight365.34 g/mol
Exact Mass365.05
IUPAC Name5-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccc(F)cc2)c(O)c1/C=N/[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C15H12FN3O5S/c16-9-1-3-11(4-2-9)19-14(21)12(13(20)18-15(19)22)7-17-10-5-6-25(23,24)8-10/h1-7,10,21H,8H2,(H,18,20,22)/b17-7+/t10-/m0/s1
InChIKeyWKVMXVSDTIZOJT-GBYSLYJZSA-N
XLogP0.10
TPSA121.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-{[1-(4-Fluoro-phenyl)-2,4,6-trioxo-tetrahydro-pyrimidin-(5E)-ylidenemethyl]-amino}-4-methylsulfanyl-bu tyric acid tert-butyl ester
CID 3524057
1-(2-fluorophenyl)-6-hydroxy-5-[(E)-pyrrol-2-ylidenemethyl]pyrimidine-2,4-dione
CID 135469939
N-{(E)-[1-(4-fluorophenyl)-4-hydroxy-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene]methyl}methionine
CID 3465599
1-(4-fluorophenyl)-5-(1H-pyrrol-2-ylmethylene)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 135432688
(5E)-1-(4-fluorophenyl)-5-(1H-pyrrol-2-ylmethylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 135481557
1-(4-Fluorophenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)pyrimidine-2,4-dione
CID 799849
1-(2-Fluorophenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)pyrimidine-2,4-dione
CID 800034
(5Z)-5-[(cyclopropylamino)methylidene]-3-(2-fluorophenyl)-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 1618025
4-[[1-(4-Fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzenesulfonamide
CID 3274803
3-(4-fluorophenyl)-6-hydroxy-5-[(E)-{[2-(methylsulfanyl)phenyl]imino}methyl]pyrimidine-2,4(1H,3H)-dione
CID 3412791
5-(Cyclopentyliminomethyl)-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 3466075
2-({(E)-[1-(4-fluorophenyl)-4-hydroxy-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene]methyl}amino)-4-(methylsulfonyl)butanoic acid
CID 3523202

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione (CID 135895706) is 5-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione is O=c1[nH]c(=O)n(-c2ccc(F)cc2)c(O)c1/C=N/[C@H]1C=CS(=O)(=O)C1.
What is the InChIKey of 5-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione?
The InChIKey is WKVMXVSDTIZOJT-GBYSLYJZSA-N. The full InChI is InChI=1S/C15H12FN3O5S/c16-9-1-3-11(4-2-9)19-14(21)12(13(20)18-15(19)22)7-17-10-5-6-25(23,24)8-10/h1-7,10,21H,8H2,(H,18,20,22)/b17-7+/t10-/m0/s1.
What are the key properties of 5-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione?
5-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione has a molecular weight of 365.34 g/mol, XLogP of 0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 135895706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).