2-[4-[[1-(3-chloro-4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenoxy]acetic acid

C19H13ClFN3O5S — CID 3543238

IUPAC2-[4-[[1-(3-chloro-4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/N=C/c2c(O)n(-c3ccc(F)c(Cl)c3)c(=S)[nH]c2=O)cc1
InChIInChI=1S/C19H13ClFN3O5S/c20-14-7-11(3-6-15(14)21)24-18(28)13(17(27)23-19(24)30)8-22-10-1-4-12(5-2-10)29-9-16(25)26/h1-8,28H,9H2,(H,25,26)(H,23,27,30)/b22-8+
InChIKeyZOUVDWQAALLLMU-GZIVZEMBSA-N
MW449.85 g/mol
LogP3.61
Rot. Bonds6

About 2-[4-[[1-(3-chloro-4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenoxy]acetic acid

2-[4-[[1-(3-chloro-4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenoxy]acetic acid (PubChem CID 3543238) has the molecular formula C19H13ClFN3O5S and a molecular weight of 449.85 g/mol. Its IUPAC name is 2-[4-[[1-(3-chloro-4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-(3-chloro-4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenoxy]acetic acid
PubChem CID3543238
Molecular FormulaC19H13ClFN3O5S
Molecular Weight449.85 g/mol
Exact Mass449.02
IUPAC Name2-[4-[[1-(3-chloro-4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/N=C/c2c(O)n(-c3ccc(F)c(Cl)c3)c(=S)[nH]c2=O)cc1
InChIInChI=1S/C19H13ClFN3O5S/c20-14-7-11(3-6-15(14)21)24-18(28)13(17(27)23-19(24)30)8-22-10-1-4-12(5-2-10)29-9-16(25)26/h1-8,28H,9H2,(H,25,26)(H,23,27,30)/b22-8+
InChIKeyZOUVDWQAALLLMU-GZIVZEMBSA-N
XLogP3.61
TPSA116.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.85
LogP ≤ 53.61
H-Bond Donors ≤ 53
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-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
2-[4-[[1-(4-Fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenoxy]acetic acid
CID 3413544
1-(3-Chloro-4-fluorophenyl)-6-hydroxy-5-[[4-(3-methoxyphenoxy)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 3470473
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
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
1-(3-Chloro-4-fluorophenyl)-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 137144754
1-(3-Chloro-4-fluorophenyl)-5-[[4-(2-chlorophenoxy)phenyl]iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 137144762
1-(3-Chloro-4-fluorophenyl)-6-hydroxy-5-[(3-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 137144765
1-(3-Chloro-4-fluorophenyl)-6-hydroxy-5-[[4-(2-methoxyphenoxy)phenyl]iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 137144769

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(3-chloro-4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[1-(3-chloro-4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenoxy]acetic acid (CID 3543238) is 2-[4-[[1-(3-chloro-4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[1-(3-chloro-4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[1-(3-chloro-4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenoxy]acetic acid is O=C(O)COc1ccc(/N=C/c2c(O)n(-c3ccc(F)c(Cl)c3)c(=S)[nH]c2=O)cc1.
What is the InChIKey of 2-[4-[[1-(3-chloro-4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenoxy]acetic acid?
The InChIKey is ZOUVDWQAALLLMU-GZIVZEMBSA-N. The full InChI is InChI=1S/C19H13ClFN3O5S/c20-14-7-11(3-6-15(14)21)24-18(28)13(17(27)23-19(24)30)8-22-10-1-4-12(5-2-10)29-9-16(25)26/h1-8,28H,9H2,(H,25,26)(H,23,27,30)/b22-8+.
What are the key properties of 2-[4-[[1-(3-chloro-4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenoxy]acetic acid?
2-[4-[[1-(3-chloro-4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenoxy]acetic acid has a molecular weight of 449.85 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(3-chloro-4-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenoxy]acetic acid is sourced from PubChem (CID 3543238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).