[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

C23H22ClFN4O4S — CID 137094314

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCc1ccc(/N=C(\SCC(=O)Nc2ccc(F)c(Cl)c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C23H22ClFN4O4S/c1-4-13-5-7-14(8-6-13)27-20(19-21(31)28(2)23(33)29(3)22(19)32)34-12-18(30)26-15-9-10-17(25)16(24)11-15/h5-11,31H,4,12H2,1-3H3,(H,26,30)/b27-20-
InChIKeyJFEOADJXRORTKO-OOAXWGSJSA-N
MW504.97 g/mol
LogP3.59
Rot. Bonds6

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 137094314) has the molecular formula C23H22ClFN4O4S and a molecular weight of 504.97 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID137094314
Molecular FormulaC23H22ClFN4O4S
Molecular Weight504.97 g/mol
Exact Mass504.10
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCc1ccc(/N=C(\SCC(=O)Nc2ccc(F)c(Cl)c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C23H22ClFN4O4S/c1-4-13-5-7-14(8-6-13)27-20(19-21(31)28(2)23(33)29(3)22(19)32)34-12-18(30)26-15-9-10-17(25)16(24)11-15/h5-11,31H,4,12H2,1-3H3,(H,26,30)/b27-20-
InChIKeyJFEOADJXRORTKO-OOAXWGSJSA-N
XLogP3.59
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.97
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-{[(2-chlorobenzyl)sulfanyl](phenylamino)methylidene}-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 1419906
5-{[(4-chlorobenzyl)sulfanyl](phenylamino)methylidene}-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 1418394
N-(3-chloro-4-methylphenyl)-2-((1-(2-(dimethylamino)ethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)acetamide
CID 18578755
N-(3-chloro-4-methylphenyl)-2-((1-(3-(dimethylamino)propyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)acetamide
CID 18578815
N-(3-chloro-4-fluorophenyl)-2-((3-oxo-4-(p-tolyl)-3,4-dihydropyrazin-2-yl)thio)acetamide
CID 16956715
N-(3-chloro-4-fluorophenyl)-2-((8-ethyl-3-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-2-yl)thio)acetamide
CID 50744658
[2-(4-methylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3279812
[2-(4-ethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3303311
[2-(4-fluoroanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3413388
[2-(3,5-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3422908
[2-(4-fluoroanilino)-2-oxoethyl] N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3431856
[2-(2-ethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3460050

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 137094314) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is CCc1ccc(/N=C(\SCC(=O)Nc2ccc(F)c(Cl)c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is JFEOADJXRORTKO-OOAXWGSJSA-N. The full InChI is InChI=1S/C23H22ClFN4O4S/c1-4-13-5-7-14(8-6-13)27-20(19-21(31)28(2)23(33)29(3)22(19)32)34-12-18(30)26-15-9-10-17(25)16(24)11-15/h5-11,31H,4,12H2,1-3H3,(H,26,30)/b27-20-.
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 504.97 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 137094314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).