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

C18H13ClFN3O2S — CID 135840070

IUPAC5-[(5-chloro-2-methylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCc1ccc(Cl)cc1/N=C/c1c(O)n(-c2ccc(F)cc2)c(=S)[nH]c1=O
InChIInChI=1S/C18H13ClFN3O2S/c1-10-2-3-11(19)8-15(10)21-9-14-16(24)22-18(26)23(17(14)25)13-6-4-12(20)5-7-13/h2-9,25H,1H3,(H,22,24,26)/b21-9+
InChIKeyOFXLRQPJWZJCRG-ZVBGSRNCSA-N
MW389.84 g/mol
LogP4.45
Rot. Bonds3

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

5-[(5-chloro-2-methylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 135840070) has the molecular formula C18H13ClFN3O2S and a molecular weight of 389.84 g/mol. Its IUPAC name is 5-[(5-chloro-2-methylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(5-chloro-2-methylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID135840070
Molecular FormulaC18H13ClFN3O2S
Molecular Weight389.84 g/mol
Exact Mass389.04
IUPAC Name5-[(5-chloro-2-methylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCc1ccc(Cl)cc1/N=C/c1c(O)n(-c2ccc(F)cc2)c(=S)[nH]c1=O
InChIInChI=1S/C18H13ClFN3O2S/c1-10-2-3-11(19)8-15(10)21-9-14-16(24)22-18(26)23(17(14)25)13-6-4-12(20)5-7-13/h2-9,25H,1H3,(H,22,24,26)/b21-9+
InChIKeyOFXLRQPJWZJCRG-ZVBGSRNCSA-N
XLogP4.45
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 54.45
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 5-[(5-chloro-2-methylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(5-chloro-2-methylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 135840070) is 5-[(5-chloro-2-methylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(5-chloro-2-methylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(5-chloro-2-methylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one is Cc1ccc(Cl)cc1/N=C/c1c(O)n(-c2ccc(F)cc2)c(=S)[nH]c1=O.
What is the InChIKey of 5-[(5-chloro-2-methylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is OFXLRQPJWZJCRG-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H13ClFN3O2S/c1-10-2-3-11(19)8-15(10)21-9-14-16(24)22-18(26)23(17(14)25)13-6-4-12(20)5-7-13/h2-9,25H,1H3,(H,22,24,26)/b21-9+.
What are the key properties of 5-[(5-chloro-2-methylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
5-[(5-chloro-2-methylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 389.84 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-methylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135840070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).