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

C23H14Cl2FN3O3S — CID 137144762

IUPAC1-(3-chloro-4-fluorophenyl)-5-[[4-(2-chlorophenoxy)phenyl]iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(F)c(Cl)c2)c(O)c1/C=N/c1ccc(Oc2ccccc2Cl)cc1
InChIInChI=1S/C23H14Cl2FN3O3S/c24-17-3-1-2-4-20(17)32-15-8-5-13(6-9-15)27-12-16-21(30)28-23(33)29(22(16)31)14-7-10-19(26)18(25)11-14/h1-12,31H,(H,28,30,33)/b27-12+
InChIKeyQQBASNRPVZZHSA-KKMKTNMSSA-N
MW502.35 g/mol
LogP6.59
Rot. Bonds5

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

1-(3-chloro-4-fluorophenyl)-5-[[4-(2-chlorophenoxy)phenyl]iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 137144762) has the molecular formula C23H14Cl2FN3O3S and a molecular weight of 502.35 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-5-[[4-(2-chlorophenoxy)phenyl]iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-5-[[4-(2-chlorophenoxy)phenyl]iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID137144762
Molecular FormulaC23H14Cl2FN3O3S
Molecular Weight502.35 g/mol
Exact Mass501.01
IUPAC Name1-(3-chloro-4-fluorophenyl)-5-[[4-(2-chlorophenoxy)phenyl]iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(F)c(Cl)c2)c(O)c1/C=N/c1ccc(Oc2ccccc2Cl)cc1
InChIInChI=1S/C23H14Cl2FN3O3S/c24-17-3-1-2-4-20(17)32-15-8-5-13(6-9-15)27-12-16-21(30)28-23(33)29(22(16)31)14-7-10-19(26)18(25)11-14/h1-12,31H,(H,28,30,33)/b27-12+
InChIKeyQQBASNRPVZZHSA-KKMKTNMSSA-N
XLogP6.59
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.35
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-4-fluorophenyl)-5-[[4-(2-chlorophenoxy)phenyl]iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[3-Chloro-4-(2-chloro-4-fluorophenoxy)anilino]-4-methanimidoyl-1,2-thiazol-3-one
CID 136628763
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
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-[(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
1-(3-Chloro-4-fluorophenyl)-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 137144754

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-[[4-(2-chlorophenoxy)phenyl]iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-[[4-(2-chlorophenoxy)phenyl]iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 137144762) is 1-(3-chloro-4-fluorophenyl)-5-[[4-(2-chlorophenoxy)phenyl]iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-5-[[4-(2-chlorophenoxy)phenyl]iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-5-[[4-(2-chlorophenoxy)phenyl]iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(-c2ccc(F)c(Cl)c2)c(O)c1/C=N/c1ccc(Oc2ccccc2Cl)cc1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-5-[[4-(2-chlorophenoxy)phenyl]iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is QQBASNRPVZZHSA-KKMKTNMSSA-N. The full InChI is InChI=1S/C23H14Cl2FN3O3S/c24-17-3-1-2-4-20(17)32-15-8-5-13(6-9-15)27-12-16-21(30)28-23(33)29(22(16)31)14-7-10-19(26)18(25)11-14/h1-12,31H,(H,28,30,33)/b27-12+.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-5-[[4-(2-chlorophenoxy)phenyl]iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
1-(3-chloro-4-fluorophenyl)-5-[[4-(2-chlorophenoxy)phenyl]iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 502.35 g/mol, XLogP of 6.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-5-[[4-(2-chlorophenoxy)phenyl]iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 137144762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).