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

C18H14FN3O3S — CID 2844640

IUPAC1-(2-fluorophenyl)-6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCOc1cccc(/N=C/c2c(O)n(-c3ccccc3F)c(=S)[nH]c2=O)c1
InChIInChI=1S/C18H14FN3O3S/c1-25-12-6-4-5-11(9-12)20-10-13-16(23)21-18(26)22(17(13)24)15-8-3-2-7-14(15)19/h2-10,24H,1H3,(H,21,23,26)/b20-10+
InChIKeyZHOJAYYSFKOMAO-KEBDBYFISA-N
MW371.39 g/mol
LogP3.50
Rot. Bonds4

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

1-(2-fluorophenyl)-6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 2844640) has the molecular formula C18H14FN3O3S and a molecular weight of 371.39 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(2-fluorophenyl)-6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID2844640
Molecular FormulaC18H14FN3O3S
Molecular Weight371.39 g/mol
Exact Mass371.07
IUPAC Name1-(2-fluorophenyl)-6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCOc1cccc(/N=C/c2c(O)n(-c3ccccc3F)c(=S)[nH]c2=O)c1
InChIInChI=1S/C18H14FN3O3S/c1-25-12-6-4-5-11(9-12)20-10-13-16(23)21-18(26)22(17(13)24)15-8-3-2-7-14(15)19/h2-10,24H,1H3,(H,21,23,26)/b20-10+
InChIKeyZHOJAYYSFKOMAO-KEBDBYFISA-N
XLogP3.50
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.50
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-(2-fluorophenyl)-6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(2-fluorophenyl)-6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one (CID 2844640) is 1-(2-fluorophenyl)-6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(2-fluorophenyl)-6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(2-fluorophenyl)-6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one is COc1cccc(/N=C/c2c(O)n(-c3ccccc3F)c(=S)[nH]c2=O)c1.
What is the InChIKey of 1-(2-fluorophenyl)-6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is ZHOJAYYSFKOMAO-KEBDBYFISA-N. The full InChI is InChI=1S/C18H14FN3O3S/c1-25-12-6-4-5-11(9-12)20-10-13-16(23)21-18(26)22(17(13)24)15-8-3-2-7-14(15)19/h2-10,24H,1H3,(H,21,23,26)/b20-10+.
What are the key properties of 1-(2-fluorophenyl)-6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
1-(2-fluorophenyl)-6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 371.39 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 2844640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).