[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

C22H18ClF3N4O4S — CID 137094021

IUPAC[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCn1c(O)c(/C(=N/c2ccc(Cl)cc2)SCC(=O)Nc2cccc(C(F)(F)F)c2)c(=O)n(C)c1=O
InChIInChI=1S/C22H18ClF3N4O4S/c1-29-19(32)17(20(33)30(2)21(29)34)18(28-14-8-6-13(23)7-9-14)35-11-16(31)27-15-5-3-4-12(10-15)22(24,25)26/h3-10,32H,11H2,1-2H3,(H,27,31)/b28-18-
InChIKeyQTILASVTEBNWOD-VEILYXNESA-N
MW526.92 g/mol
LogP3.91
Rot. Bonds5

About [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 137094021) has the molecular formula C22H18ClF3N4O4S and a molecular weight of 526.92 g/mol. Its IUPAC name is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID137094021
Molecular FormulaC22H18ClF3N4O4S
Molecular Weight526.92 g/mol
Exact Mass526.07
IUPAC Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCn1c(O)c(/C(=N/c2ccc(Cl)cc2)SCC(=O)Nc2cccc(C(F)(F)F)c2)c(=O)n(C)c1=O
InChIInChI=1S/C22H18ClF3N4O4S/c1-29-19(32)17(20(33)30(2)21(29)34)18(28-14-8-6-13(23)7-9-14)35-11-16(31)27-15-5-3-4-12(10-15)22(24,25)26/h3-10,32H,11H2,1-2H3,(H,27,31)/b28-18-
InChIKeyQTILASVTEBNWOD-VEILYXNESA-N
XLogP3.91
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.92
LogP ≤ 53.91
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-(2-chloro-5-(trifluoromethyl)phenyl)-2-((1-(2-(dimethylamino)ethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)acetamide
CID 18578776
[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
(5E)-3-(4-chlorophenyl)-6-hydroxy-5-(1-{[3-(trifluoromethyl)phenyl]amino}propylidene)pyrimidine-2,4(3H,5H)-dione
CID 3506989
[2-(4-fluoroanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3544254
[2-(2,3-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3561996

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 137094021) is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is Cn1c(O)c(/C(=N/c2ccc(Cl)cc2)SCC(=O)Nc2cccc(C(F)(F)F)c2)c(=O)n(C)c1=O.
What is the InChIKey of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is QTILASVTEBNWOD-VEILYXNESA-N. The full InChI is InChI=1S/C22H18ClF3N4O4S/c1-29-19(32)17(20(33)30(2)21(29)34)18(28-14-8-6-13(23)7-9-14)35-11-16(31)27-15-5-3-4-12(10-15)22(24,25)26/h3-10,32H,11H2,1-2H3,(H,27,31)/b28-18-.
What are the key properties of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 526.92 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 137094021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).