5-[(3-acetylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C19H14FN3O3S — CID 135784170

IUPAC5-[(3-acetylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCC(=O)c1cccc(/N=C/c2c(O)n(-c3ccc(F)cc3)c(=S)[nH]c2=O)c1
InChIInChI=1S/C19H14FN3O3S/c1-11(24)12-3-2-4-14(9-12)21-10-16-17(25)22-19(27)23(18(16)26)15-7-5-13(20)6-8-15/h2-10,26H,1H3,(H,22,25,27)/b21-10+
InChIKeyLDELFPULDASWRF-UFFVCSGVSA-N
MW383.40 g/mol
LogP3.69
Rot. Bonds4

About 5-[(3-acetylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one

5-[(3-acetylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 135784170) has the molecular formula C19H14FN3O3S and a molecular weight of 383.40 g/mol. Its IUPAC name is 5-[(3-acetylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(3-acetylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID135784170
Molecular FormulaC19H14FN3O3S
Molecular Weight383.40 g/mol
Exact Mass383.07
IUPAC Name5-[(3-acetylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCC(=O)c1cccc(/N=C/c2c(O)n(-c3ccc(F)cc3)c(=S)[nH]c2=O)c1
InChIInChI=1S/C19H14FN3O3S/c1-11(24)12-3-2-4-14(9-12)21-10-16-17(25)22-19(27)23(18(16)26)15-7-5-13(20)6-8-15/h2-10,26H,1H3,(H,22,25,27)/b21-10+
InChIKeyLDELFPULDASWRF-UFFVCSGVSA-N
XLogP3.69
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844560
5-[(3-acetylphenyl)iminomethyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
CID 877693
5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135840075
5-[(3-aminophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1397372
3-[[1-(4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-2-methylbenzoic acid
CID 135784193
5-[(5-chloro-2-methylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135840070
1-(4-chlorophenyl)-5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844595
1-(3-chloro-4-fluorophenyl)-5-[(3,5-dimethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 137144778
1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(naphthalen-2-yliminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 3657465
6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1379814
1-butan-2-yl-5-[(3-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 4615616
1-(3-chloro-4-fluorophenyl)-5-[(2-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 4033877

Frequently Asked Questions

What is the IUPAC name of 5-[(3-acetylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(3-acetylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 135784170) is 5-[(3-acetylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(3-acetylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(3-acetylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one is CC(=O)c1cccc(/N=C/c2c(O)n(-c3ccc(F)cc3)c(=S)[nH]c2=O)c1.
What is the InChIKey of 5-[(3-acetylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is LDELFPULDASWRF-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H14FN3O3S/c1-11(24)12-3-2-4-14(9-12)21-10-16-17(25)22-19(27)23(18(16)26)15-7-5-13(20)6-8-15/h2-10,26H,1H3,(H,22,25,27)/b21-10+.
What are the key properties of 5-[(3-acetylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
5-[(3-acetylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 383.40 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-acetylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135784170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).