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

C24H22ClF3N4O5S — CID 137094081

IUPAC[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCOc1ccc(/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/C24H22ClF3N4O5S/c1-4-37-15-8-5-13(6-9-15)30-20(19-21(34)31(2)23(36)32(3)22(19)35)38-12-18(33)29-14-7-10-17(25)16(11-14)24(26,27)28/h5-11,34H,4,12H2,1-3H3,(H,29,33)/b30-20-
InChIKeyGPUVMLZKAPVYRA-COEJQBHMSA-N
MW570.98 g/mol
LogP4.31
Rot. Bonds7

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

[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 137094081) has the molecular formula C24H22ClF3N4O5S and a molecular weight of 570.98 g/mol. Its IUPAC name is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID137094081
Molecular FormulaC24H22ClF3N4O5S
Molecular Weight570.98 g/mol
Exact Mass570.10
IUPAC Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCOc1ccc(/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/C24H22ClF3N4O5S/c1-4-37-15-8-5-13(6-9-15)30-20(19-21(34)31(2)23(36)32(3)22(19)35)38-12-18(33)29-14-7-10-17(25)16(11-14)24(26,27)28/h5-11,34H,4,12H2,1-3H3,(H,29,33)/b30-20-
InChIKeyGPUVMLZKAPVYRA-COEJQBHMSA-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

2-([4-Chloro-3-(trifluoromethyl)phenyl]imino)-3-methyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 3894577
2-([4-Chloro-3-(trifluoromethyl)phenyl]imino)-N-(4-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 5138494
(E)-4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-imino-N-methylpent-3-enamide
CID 168188478
(6R)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1039361
(6S)-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1039362
2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-ethoxyphenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3514508
2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 3514509
2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3514510
2-[3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethoxyphenyl)acetamide
CID 3528323
(2Z)-3-Butyl-2-{[4-chloro-3-(trifluoromethyl)phenyl]imino}-N-(4-ethoxyphenyl)-4-oxo-13-thiazinane-6-carboxamide
CID 3676028
2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(4-hexoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 4054929
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] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 137094081) is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is CCOc1ccc(/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] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is GPUVMLZKAPVYRA-COEJQBHMSA-N. The full InChI is InChI=1S/C24H22ClF3N4O5S/c1-4-37-15-8-5-13(6-9-15)30-20(19-21(34)31(2)23(36)32(3)22(19)35)38-12-18(33)29-14-7-10-17(25)16(11-14)24(26,27)28/h5-11,34H,4,12H2,1-3H3,(H,29,33)/b30-20-.
What are the key properties of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-[4-chloro-3-(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-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 137094081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).