2-(2-chlorophenoxy)ethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

C22H22ClN3O5S — CID 4313140

IUPAC2-(2-chlorophenoxy)ethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCOc1ccc(/N=C(\SCCOc2ccccc2Cl)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C22H22ClN3O5S/c1-25-20(27)18(21(28)26(2)22(25)29)19(24-14-8-10-15(30-3)11-9-14)32-13-12-31-17-7-5-4-6-16(17)23/h4-11,27H,12-13H2,1-3H3/b24-19-
InChIKeyHLFTXMJFXJXQOU-CLCOLTQESA-N
MW475.95 g/mol
LogP3.34
Rot. Bonds7

About 2-(2-chlorophenoxy)ethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

2-(2-chlorophenoxy)ethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 4313140) has the molecular formula C22H22ClN3O5S and a molecular weight of 475.95 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)ethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name2-(2-chlorophenoxy)ethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID4313140
Molecular FormulaC22H22ClN3O5S
Molecular Weight475.95 g/mol
Exact Mass475.10
IUPAC Name2-(2-chlorophenoxy)ethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCOc1ccc(/N=C(\SCCOc2ccccc2Cl)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C22H22ClN3O5S/c1-25-20(27)18(21(28)26(2)22(25)29)19(24-14-8-10-15(30-3)11-9-14)32-13-12-31-17-7-5-4-6-16(17)23/h4-11,27H,12-13H2,1-3H3/b24-19-
InChIKeyHLFTXMJFXJXQOU-CLCOLTQESA-N
XLogP3.34
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.95
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxyethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3373685
2-(2-chlorophenoxy)ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3580142
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137093951
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094101
(5E)-5-{[(3-chloro-4-methoxyphenyl)amino]methylidene}-3-(4-ethoxyphenyl)-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 1397722
[2-oxo-2-(propylamino)ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3307794
2-phenoxyethyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 3329079
[2-(azepan-1-yl)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3361227
(3,4-dichlorophenyl)methyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3405823
prop-2-enyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3413387
[2-(dipropylamino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3413389
2-(4-methylphenoxy)ethyl N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3413390

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)ethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of 2-(2-chlorophenoxy)ethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 4313140) is 2-(2-chlorophenoxy)ethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for 2-(2-chlorophenoxy)ethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for 2-(2-chlorophenoxy)ethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is COc1ccc(/N=C(\SCCOc2ccccc2Cl)c2c(O)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of 2-(2-chlorophenoxy)ethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is HLFTXMJFXJXQOU-CLCOLTQESA-N. The full InChI is InChI=1S/C22H22ClN3O5S/c1-25-20(27)18(21(28)26(2)22(25)29)19(24-14-8-10-15(30-3)11-9-14)32-13-12-31-17-7-5-4-6-16(17)23/h4-11,27H,12-13H2,1-3H3/b24-19-.
What are the key properties of 2-(2-chlorophenoxy)ethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
2-(2-chlorophenoxy)ethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 475.95 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)ethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 4313140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).