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

C24H17ClFN3O4S — CID 3470473

IUPAC1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCOc1cccc(Oc2ccc(/N=C/c3c(O)n(-c4ccc(F)c(Cl)c4)c(=S)[nH]c3=O)cc2)c1
InChIInChI=1S/C24H17ClFN3O4S/c1-32-17-3-2-4-18(12-17)33-16-8-5-14(6-9-16)27-13-19-22(30)28-24(34)29(23(19)31)15-7-10-21(26)20(25)11-15/h2-13,31H,1H3,(H,28,30,34)/b27-13+
InChIKeyUKQORDGCEFGWAY-UVHMKAGCSA-N
MW497.94 g/mol
LogP5.94
Rot. Bonds6

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

1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 3470473) has the molecular formula C24H17ClFN3O4S and a molecular weight of 497.94 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID3470473
Molecular FormulaC24H17ClFN3O4S
Molecular Weight497.94 g/mol
Exact Mass497.06
IUPAC Name1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCOc1cccc(Oc2ccc(/N=C/c3c(O)n(-c4ccc(F)c(Cl)c4)c(=S)[nH]c3=O)cc2)c1
InChIInChI=1S/C24H17ClFN3O4S/c1-32-17-3-2-4-18(12-17)33-16-8-5-14(6-9-16)27-13-19-22(30)28-24(34)29(23(19)31)15-7-10-21(26)20(25)11-15/h2-13,31H,1H3,(H,28,30,34)/b27-13+
InChIKeyUKQORDGCEFGWAY-UVHMKAGCSA-N
XLogP5.94
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.94
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(4-bromophenyl)iminomethyl]-1-(3-chloro-4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 137144766
1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(naphthalen-2-yliminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 3657465
1-(3-chloro-4-fluorophenyl)-5-[(3,5-dimethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 137144778
1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-(methyliminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 137144791
1-(3-chloro-4-fluorophenyl)-5-[(2-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 4033877
1-(4-chlorophenyl)-5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844595
6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1379814
1-(4-chlorophenyl)-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]pyrimidine-2,4-dione
CID 2844562
1-(3-chloro-4-fluorophenyl)-5-[(2-ethylphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 137144816
5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135840075
1-(3-chloro-4-fluorophenyl)-5-[(2-ethoxyphenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 137144872
5-[(3-aminophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1397372

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one (CID 3470473) is 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one is COc1cccc(Oc2ccc(/N=C/c3c(O)n(-c4ccc(F)c(Cl)c4)c(=S)[nH]c3=O)cc2)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is UKQORDGCEFGWAY-UVHMKAGCSA-N. The full InChI is InChI=1S/C24H17ClFN3O4S/c1-32-17-3-2-4-18(12-17)33-16-8-5-14(6-9-16)27-13-19-22(30)28-24(34)29(23(19)31)15-7-10-21(26)20(25)11-15/h2-13,31H,1H3,(H,28,30,34)/b27-13+.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one?
1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 497.94 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3470473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).