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

C24H22ClF3N4O5S — CID 137155940

IUPAC[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCOc1ccc(/N=C(\SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C24H22ClF3N4O5S/c1-4-37-15-8-6-14(7-9-15)29-20(19-21(34)31(2)23(36)32(3)22(19)35)38-12-18(33)30-17-11-13(24(26,27)28)5-10-16(17)25/h5-11,34H,4,12H2,1-3H3,(H,30,33)/b29-20-
InChIKeyKSEHMOMQDQWSAN-BRPDVVIDSA-N
MW570.98 g/mol
LogP4.31
Rot. Bonds7

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

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 137155940) has the molecular formula C24H22ClF3N4O5S and a molecular weight of 570.98 g/mol. Its IUPAC name is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID137155940
Molecular FormulaC24H22ClF3N4O5S
Molecular Weight570.98 g/mol
Exact Mass570.10
IUPAC Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCOc1ccc(/N=C(\SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C24H22ClF3N4O5S/c1-4-37-15-8-6-14(7-9-15)29-20(19-21(34)31(2)23(36)32(3)22(19)35)38-12-18(33)30-17-11-13(24(26,27)28)5-10-16(17)25/h5-11,34H,4,12H2,1-3H3,(H,30,33)/b29-20-
InChIKeyKSEHMOMQDQWSAN-BRPDVVIDSA-N
XLogP4.31
TPSA114.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.98
LogP ≤ 54.31
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-[2-chloro-5-[[3-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenyl]ethanesulfonamide
CID 18548225
3-[4-[(3-Amino-4-chlorophenyl)methoxy]-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 18548229
3-[4-[(3-Amino-4-chlorophenyl)methoxy]-2-fluorophenyl]-1,6-dimethylpyrimidine-2,4-dione
CID 141959834
N-(2-chloro-5-(trifluoromethyl)phenyl)-2-((3-(4-ethoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 3402031
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-ethoxyphenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 3408326
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 44639310
2-{[5-(4-butoxyphenyl)-2,2-dimethyl-2H-imidazol-4-yl]sulfanyl}-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 53366909
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137093637
[2-(4-fluoroanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137093671
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137093951
[2-(4-ethoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094028
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094081

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 137155940) is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is CCOc1ccc(/N=C(\SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2c(O)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is KSEHMOMQDQWSAN-BRPDVVIDSA-N. The full InChI is InChI=1S/C24H22ClF3N4O5S/c1-4-37-15-8-6-14(7-9-15)29-20(19-21(34)31(2)23(36)32(3)22(19)35)38-12-18(33)30-17-11-13(24(26,27)28)5-10-16(17)25/h5-11,34H,4,12H2,1-3H3,(H,30,33)/b29-20-.
What are the key properties of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 570.98 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 137155940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).