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

C19H15ClFN3O3S — CID 137144872

IUPAC1-(3-chloro-4-fluorophenyl)-5-[(2-ethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCOc1ccccc1/N=C/c1c(O)n(-c2ccc(F)c(Cl)c2)c(=S)[nH]c1=O
InChIInChI=1S/C19H15ClFN3O3S/c1-2-27-16-6-4-3-5-15(16)22-10-12-17(25)23-19(28)24(18(12)26)11-7-8-14(21)13(20)9-11/h3-10,26H,2H2,1H3,(H,23,25,28)/b22-10+
InChIKeyUTTNBZHSJROWJI-LSHDLFTRSA-N
MW419.87 g/mol
LogP4.54
Rot. Bonds5

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

1-(3-chloro-4-fluorophenyl)-5-[(2-ethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 137144872) has the molecular formula C19H15ClFN3O3S and a molecular weight of 419.87 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-5-[(2-ethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-5-[(2-ethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID137144872
Molecular FormulaC19H15ClFN3O3S
Molecular Weight419.87 g/mol
Exact Mass419.05
IUPAC Name1-(3-chloro-4-fluorophenyl)-5-[(2-ethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCOc1ccccc1/N=C/c1c(O)n(-c2ccc(F)c(Cl)c2)c(=S)[nH]c1=O
InChIInChI=1S/C19H15ClFN3O3S/c1-2-27-16-6-4-3-5-15(16)22-10-12-17(25)23-19(28)24(18(12)26)11-7-8-14(21)13(20)9-11/h3-10,26H,2H2,1H3,(H,23,25,28)/b22-10+
InChIKeyUTTNBZHSJROWJI-LSHDLFTRSA-N
XLogP4.54
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 54.54
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-[(2-ethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-[(2-ethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 137144872) is 1-(3-chloro-4-fluorophenyl)-5-[(2-ethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-5-[(2-ethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-5-[(2-ethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is CCOc1ccccc1/N=C/c1c(O)n(-c2ccc(F)c(Cl)c2)c(=S)[nH]c1=O.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-5-[(2-ethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is UTTNBZHSJROWJI-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H15ClFN3O3S/c1-2-27-16-6-4-3-5-15(16)22-10-12-17(25)23-19(28)24(18(12)26)11-7-8-14(21)13(20)9-11/h3-10,26H,2H2,1H3,(H,23,25,28)/b22-10+.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-5-[(2-ethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
1-(3-chloro-4-fluorophenyl)-5-[(2-ethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 419.87 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-5-[(2-ethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 137144872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).