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

C24H17ClFN3O4S — CID 137144769

IUPAC1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[[4-(2-methoxyphenoxy)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccccc1Oc1ccc(/N=C/c2c(O)n(-c3ccc(F)c(Cl)c3)c(=S)[nH]c2=O)cc1
InChIInChI=1S/C24H17ClFN3O4S/c1-32-20-4-2-3-5-21(20)33-16-9-6-14(7-10-16)27-13-17-22(30)28-24(34)29(23(17)31)15-8-11-19(26)18(25)12-15/h2-13,31H,1H3,(H,28,30,34)/b27-13+
InChIKeyYKAJVUZNWKOOTK-UVHMKAGCSA-N
MW497.94 g/mol
LogP5.94
Rot. Bonds6

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

1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[[4-(2-methoxyphenoxy)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 137144769) 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-(2-methoxyphenoxy)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[[4-(2-methoxyphenoxy)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID137144769
Molecular FormulaC24H17ClFN3O4S
Molecular Weight497.94 g/mol
Exact Mass497.06
IUPAC Name1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[[4-(2-methoxyphenoxy)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccccc1Oc1ccc(/N=C/c2c(O)n(-c3ccc(F)c(Cl)c3)c(=S)[nH]c2=O)cc1
InChIInChI=1S/C24H17ClFN3O4S/c1-32-20-4-2-3-5-21(20)33-16-9-6-14(7-10-16)27-13-17-22(30)28-24(34)29(23(17)31)15-8-11-19(26)18(25)12-15/h2-13,31H,1H3,(H,28,30,34)/b27-13+
InChIKeyYKAJVUZNWKOOTK-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-{[(2-fluorophenyl)amino]methylene}-1-(4-methoxyphenyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 1379810
5-[(4-fluoroanilino)methylene]-1-(4-methoxyphenyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 1134253
5-[(4-Chloro-7-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 136648158
5-{[(3-chlorophenyl)amino]methylene}-1-(4-methoxyphenyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 1379773
5-[(4-Fluorophenyl)iminomethyl]-6-hydroxy-1,3-bis(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 3313924
1-(3-Chloro-4-fluorophenyl)-6-hydroxy-5-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 3470473
2-[4-[[1-(3-Chloro-4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenoxy]acetic acid
CID 3543238
5-(1,3-Benzodioxol-5-yliminomethyl)-1-(3-chloro-4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 3995109
5-[(3-Chloro-4-fluorophenyl)iminomethyl]-1-(4-ethoxyphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 4018488
(5Z)-1-(4-fluorophenyl)-5-{[(4-methoxyphenyl)amino]methylidene}-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 135628063
5-[(4-Ethoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135784167
5-[(3-Chloro-4-methoxyphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135840075

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[[4-(2-methoxyphenoxy)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[[4-(2-methoxyphenoxy)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one (CID 137144769) is 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[[4-(2-methoxyphenoxy)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[[4-(2-methoxyphenoxy)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[[4-(2-methoxyphenoxy)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one is COc1ccccc1Oc1ccc(/N=C/c2c(O)n(-c3ccc(F)c(Cl)c3)c(=S)[nH]c2=O)cc1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[[4-(2-methoxyphenoxy)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is YKAJVUZNWKOOTK-UVHMKAGCSA-N. The full InChI is InChI=1S/C24H17ClFN3O4S/c1-32-20-4-2-3-5-21(20)33-16-9-6-14(7-10-16)27-13-17-22(30)28-24(34)29(23(17)31)15-8-11-19(26)18(25)12-15/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-(2-methoxyphenoxy)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one?
1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[[4-(2-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-(2-methoxyphenoxy)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 137144769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).