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

C18H13ClFN3O3S — CID 137144754

IUPAC1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(/N=C/c2c(O)n(-c3ccc(F)c(Cl)c3)c(=S)[nH]c2=O)cc1
InChIInChI=1S/C18H13ClFN3O3S/c1-26-12-5-2-10(3-6-12)21-9-13-16(24)22-18(27)23(17(13)25)11-4-7-15(20)14(19)8-11/h2-9,25H,1H3,(H,22,24,27)/b21-9+
InChIKeyFYXKOEPRIAMJPD-ZVBGSRNCSA-N
MW405.84 g/mol
LogP4.15
Rot. Bonds4

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

1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 137144754) has the molecular formula C18H13ClFN3O3S and a molecular weight of 405.84 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID137144754
Molecular FormulaC18H13ClFN3O3S
Molecular Weight405.84 g/mol
Exact Mass405.04
IUPAC Name1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(/N=C/c2c(O)n(-c3ccc(F)c(Cl)c3)c(=S)[nH]c2=O)cc1
InChIInChI=1S/C18H13ClFN3O3S/c1-26-12-5-2-10(3-6-12)21-9-13-16(24)22-18(27)23(17(13)25)11-4-7-15(20)14(19)8-11/h2-9,25H,1H3,(H,22,24,27)/b21-9+
InChIKeyFYXKOEPRIAMJPD-ZVBGSRNCSA-N
XLogP4.15
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 54.15
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)-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-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

(5E)-5-(1H-indol-3-ylmethylidene)-1-(4-methoxyphenyl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 135451142
5-{[(4-fluorobenzyl)amino]methylene}-1-(4-methoxyphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1379785
5-[(2-fluoroanilino)methylene]-1-(2-methoxyphenyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 1379770
(5Z)-1-(4-ethoxyphenyl)-5-{[(4-fluorophenyl)amino]methylidene}pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1346865
(5Z)-5-{[(4-fluorophenyl)amino]methylidene}-1-(4-methoxyphenyl)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1379783
5-{[(2-fluorophenyl)amino]methylene}-1-(4-methoxyphenyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 1379810
1-(2-fluorophenyl)-5-{[(4-methoxyphenyl)amino]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2844578
5-{[(3-fluorophenyl)amino]methylene}-1-(4-methoxyphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 135456546
6-Hydroxy-5-(indol-3-ylidenemethyl)-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1040694
5-[(4-fluoroanilino)methylene]-1-(4-methoxyphenyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 1134253
1-(2-fluorophenyl)-5-{[(3-methoxyphenyl)amino]methylene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 2844640
5-[(4-Chloro-7-fluoroindol-3-ylidene)methyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 136648158

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one (CID 137144754) is 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one is COc1ccc(/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-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is FYXKOEPRIAMJPD-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H13ClFN3O3S/c1-26-12-5-2-10(3-6-12)21-9-13-16(24)22-18(27)23(17(13)25)11-4-7-15(20)14(19)8-11/h2-9,25H,1H3,(H,22,24,27)/b21-9+.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
1-(3-chloro-4-fluorophenyl)-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 405.84 g/mol, XLogP of 4.15, 4 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)-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 137144754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).