1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(naphthalen-2-yliminomethyl)-2-sulfanylidenepyrimidin-4-one

C21H13ClFN3O2S — CID 3657465

IUPAC1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(naphthalen-2-yliminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(F)c(Cl)c2)c(O)c1/C=N/c1ccc2ccccc2c1
InChIInChI=1S/C21H13ClFN3O2S/c22-17-10-15(7-8-18(17)23)26-20(28)16(19(27)25-21(26)29)11-24-14-6-5-12-3-1-2-4-13(12)9-14/h1-11,28H,(H,25,27,29)/b24-11+
InChIKeyNZYVPOMSPWYQRZ-BHGWPJFGSA-N
MW425.87 g/mol
LogP5.30
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(naphthalen-2-yliminomethyl)-2-sulfanylidenepyrimidin-4-one

1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(naphthalen-2-yliminomethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 3657465) has the molecular formula C21H13ClFN3O2S and a molecular weight of 425.87 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(naphthalen-2-yliminomethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(naphthalen-2-yliminomethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID3657465
Molecular FormulaC21H13ClFN3O2S
Molecular Weight425.87 g/mol
Exact Mass425.04
IUPAC Name1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(naphthalen-2-yliminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(F)c(Cl)c2)c(O)c1/C=N/c1ccc2ccccc2c1
InChIInChI=1S/C21H13ClFN3O2S/c22-17-10-15(7-8-18(17)23)26-20(28)16(19(27)25-21(26)29)11-24-14-6-5-12-3-1-2-4-13(12)9-14/h1-11,28H,(H,25,27,29)/b24-11+
InChIKeyNZYVPOMSPWYQRZ-BHGWPJFGSA-N
XLogP5.30
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.87
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-6-hydroxy-5-(naphthalen-2-yliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(naphthalen-2-yliminomethyl)-2-sulfanylidenepyrimidin-4-one (CID 3657465) is 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(naphthalen-2-yliminomethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(naphthalen-2-yliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(naphthalen-2-yliminomethyl)-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(-c2ccc(F)c(Cl)c2)c(O)c1/C=N/c1ccc2ccccc2c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(naphthalen-2-yliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is NZYVPOMSPWYQRZ-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H13ClFN3O2S/c22-17-10-15(7-8-18(17)23)26-20(28)16(19(27)25-21(26)29)11-24-14-6-5-12-3-1-2-4-13(12)9-14/h1-11,28H,(H,25,27,29)/b24-11+.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(naphthalen-2-yliminomethyl)-2-sulfanylidenepyrimidin-4-one?
1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(naphthalen-2-yliminomethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 425.87 g/mol, XLogP of 5.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(naphthalen-2-yliminomethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3657465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).