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

C17H10ClF2N3O2S — CID 4033877

IUPAC1-(3-chloro-4-fluorophenyl)-5-[(2-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(F)c(Cl)c2)c(O)c1/C=N/c1ccccc1F
InChIInChI=1S/C17H10ClF2N3O2S/c18-11-7-9(5-6-12(11)19)23-16(25)10(15(24)22-17(23)26)8-21-14-4-2-1-3-13(14)20/h1-8,25H,(H,22,24,26)/b21-8+
InChIKeyCRNRHOAJUDONSA-ODCIPOBUSA-N
MW393.80 g/mol
LogP4.28
Rot. Bonds3

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

1-(3-chloro-4-fluorophenyl)-5-[(2-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 4033877) has the molecular formula C17H10ClF2N3O2S and a molecular weight of 393.80 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-5-[(2-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-5-[(2-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID4033877
Molecular FormulaC17H10ClF2N3O2S
Molecular Weight393.80 g/mol
Exact Mass393.02
IUPAC Name1-(3-chloro-4-fluorophenyl)-5-[(2-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(F)c(Cl)c2)c(O)c1/C=N/c1ccccc1F
InChIInChI=1S/C17H10ClF2N3O2S/c18-11-7-9(5-6-12(11)19)23-16(25)10(15(24)22-17(23)26)8-21-14-4-2-1-3-13(14)20/h1-8,25H,(H,22,24,26)/b21-8+
InChIKeyCRNRHOAJUDONSA-ODCIPOBUSA-N
XLogP4.28
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.80
LogP ≤ 54.28
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)-5-[(2-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-[(2-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 4033877) is 1-(3-chloro-4-fluorophenyl)-5-[(2-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-5-[(2-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-5-[(2-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(-c2ccc(F)c(Cl)c2)c(O)c1/C=N/c1ccccc1F.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-5-[(2-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is CRNRHOAJUDONSA-ODCIPOBUSA-N. The full InChI is InChI=1S/C17H10ClF2N3O2S/c18-11-7-9(5-6-12(11)19)23-16(25)10(15(24)22-17(23)26)8-21-14-4-2-1-3-13(14)20/h1-8,25H,(H,22,24,26)/b21-8+.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-5-[(2-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
1-(3-chloro-4-fluorophenyl)-5-[(2-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 393.80 g/mol, XLogP of 4.28, 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)-5-[(2-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 4033877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).