[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

C23H20ClF3N4O5S — CID 137168209

IUPAC[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCOc1ccc(/N=C(\SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C23H20ClF3N4O5S/c1-30-20(33)18(21(34)31(2)22(30)35)19(29-12-4-7-14(36-3)8-5-12)37-11-17(32)28-13-6-9-16(24)15(10-13)23(25,26)27/h4-10,33H,11H2,1-3H3,(H,28,32)/b29-19-
InChIKeyBJBMRIPLELXQFH-CEUNXORHSA-N
MW556.95 g/mol
LogP3.92
Rot. Bonds6

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

[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 137168209) has the molecular formula C23H20ClF3N4O5S and a molecular weight of 556.95 g/mol. Its IUPAC name is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID137168209
Molecular FormulaC23H20ClF3N4O5S
Molecular Weight556.95 g/mol
Exact Mass556.08
IUPAC Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCOc1ccc(/N=C(\SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C23H20ClF3N4O5S/c1-30-20(33)18(21(34)31(2)22(30)35)19(29-12-4-7-14(36-3)8-5-12)37-11-17(32)28-13-6-9-16(24)15(10-13)23(25,26)27/h4-10,33H,11H2,1-3H3,(H,28,32)/b29-19-
InChIKeyBJBMRIPLELXQFH-CEUNXORHSA-N
XLogP3.92
TPSA114.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.95
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]-methylamino]acetamide
CID 24980498
N-[(2-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 7246384
(2E)-2-{[4-chloro-3-(trifluoromethyl)phenyl]imino}-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3638878
2-[2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-methyl-1,3-thiazol-4-yl]-N-(4-methoxyphenyl)acetamide
CID 44452743
ethyl 2-(2-chlorophenyl)-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]ethanimidothioate
CID 54002611
(6S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1419916
(6R)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1419917
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 3467478
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3606183
1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylcarbamimidothioate
CID 3637104
2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 4165889
3-amino-5-(4-chlorophenyl)imino-2-N-[4-(difluoromethoxy)phenyl]-4-N-(3-ethoxypropyl)-2H-thiophene-2,4-dicarboxamide
CID 4176341

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 137168209) is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is COc1ccc(/N=C(\SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is BJBMRIPLELXQFH-CEUNXORHSA-N. The full InChI is InChI=1S/C23H20ClF3N4O5S/c1-30-20(33)18(21(34)31(2)22(30)35)19(29-12-4-7-14(36-3)8-5-12)37-11-17(32)28-13-6-9-16(24)15(10-13)23(25,26)27/h4-10,33H,11H2,1-3H3,(H,28,32)/b29-19-.
What are the key properties of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 556.95 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 137168209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).