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

C19H16FN3O3S — CID 135784167

IUPAC5-[(4-ethoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCOc1ccc(/N=C/c2c(O)n(-c3ccc(F)cc3)c(=S)[nH]c2=O)cc1
InChIInChI=1S/C19H16FN3O3S/c1-2-26-15-9-5-13(6-10-15)21-11-16-17(24)22-19(27)23(18(16)25)14-7-3-12(20)4-8-14/h3-11,25H,2H2,1H3,(H,22,24,27)/b21-11+
InChIKeyQYUAIHTUINIPNO-SRZZPIQSSA-N
MW385.42 g/mol
LogP3.89
Rot. Bonds5

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

5-[(4-ethoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 135784167) has the molecular formula C19H16FN3O3S and a molecular weight of 385.42 g/mol. Its IUPAC name is 5-[(4-ethoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(4-ethoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID135784167
Molecular FormulaC19H16FN3O3S
Molecular Weight385.42 g/mol
Exact Mass385.09
IUPAC Name5-[(4-ethoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCOc1ccc(/N=C/c2c(O)n(-c3ccc(F)cc3)c(=S)[nH]c2=O)cc1
InChIInChI=1S/C19H16FN3O3S/c1-2-26-15-9-5-13(6-10-15)21-11-16-17(24)22-19(27)23(18(16)25)14-7-3-12(20)4-8-14/h3-11,25H,2H2,1H3,(H,22,24,27)/b21-11+
InChIKeyQYUAIHTUINIPNO-SRZZPIQSSA-N
XLogP3.89
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.89
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

(5Z)-3-(3,4-dimethylphenyl)-5-{[(4-ethoxyphenyl)amino]methylidene}-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 1399126
(Z)-1-benzyl-5-(((4-ethoxyphenyl)amino)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 3410008
(5Z)-5-({[2-(dimethylamino)ethyl]amino}methylidene)-6-hydroxy-3-(4-methoxyphenyl)pyrimidine-2,4(3H,5H)-dione
CID 3480949
(5Z)-5-[[4-(diethylamino)anilino]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 659890
(5E)-5-[(cyclopropylamino)methylidene]-6-hydroxy-3-(4-methoxyphenyl)pyrimidine-2,4(3H,5H)-dione
CID 1396359
(5Z)-5-{[(4-methoxyphenyl)amino]methylidene}-1-(4-methylphenyl)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 2244543
1-Tert-butyl-5-[(4-ethoxyanilino)methylidene]-1,3-diazinane-2,4,6-trione
CID 3821583
(5Z)-3-(3,5-dimethylphenyl)-5-{[(4-ethoxyphenyl)amino]methylidene}-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 3823792
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[[[2-(diethylamino)ethyl]amino]methylene]-1-(4-ethoxyphenyl)-
CID 559518
(E)-N-(4-ethoxyphenyl)-3-hydroxy-2-(phenyliminomethyl)but-2-enamide
CID 135829849
1-(4-Ethoxyphenyl)-5-[[4-(4-morpholinyl)anilino]methylidene]-1,3-diazinane-2,4,6-trione
CID 1329236
(5E)-1-(4-ethoxyphenyl)-5-[(2-piperazin-1-ylethylamino)methylidene]-1,3-diazinane-2,4,6-trione
CID 1597113

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(4-ethoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 135784167) is 5-[(4-ethoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(4-ethoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(4-ethoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one is CCOc1ccc(/N=C/c2c(O)n(-c3ccc(F)cc3)c(=S)[nH]c2=O)cc1.
What is the InChIKey of 5-[(4-ethoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is QYUAIHTUINIPNO-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H16FN3O3S/c1-2-26-15-9-5-13(6-10-15)21-11-16-17(24)22-19(27)23(18(16)25)14-7-3-12(20)4-8-14/h3-11,25H,2H2,1H3,(H,22,24,27)/b21-11+.
What are the key properties of 5-[(4-ethoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
5-[(4-ethoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 385.42 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135784167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).