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

C22H17ClF4N4O4S — CID 137094173

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

[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 137094173) has the molecular formula C22H17ClF4N4O4S and a molecular weight of 544.91 g/mol. Its IUPAC name is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

• Compound Name: [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
• PubChem CID: 137094173
• Molecular Formula: C22H17ClF4N4O4S
• Molecular Weight: 544.91 g/mol
• Exact Mass: 544.06
• IUPAC Name: [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
• SMILES: Cn1c(O)c(/C(=N/c2ccc(F)cc2)SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(=O)n(C)c1=O
• InChI: InChI=1S/C22H17ClF4N4O4S/c1-30-19(33)17(20(34)31(2)21(30)35)18(29-12-5-3-11(24)4-6-12)36-10-16(32)28-13-7-8-15(23)14(9-13)22(25,26)27/h3-9,33H,10H2,1-2H3,(H,28,32)/b29-18-
• InChIKey: ZHFFXZOIDNJGBZ-MIXAMLLLSA-N
• XLogP: 4.05
• TPSA: 105.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.91
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?

The IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 137094173) is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-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-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?

The canonical SMILES for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is Cn1c(O)c(/C(=N/c2ccc(F)cc2)SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(=O)n(C)c1=O.

What is the InChIKey of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?

The InChIKey is ZHFFXZOIDNJGBZ-MIXAMLLLSA-N. The full InChI is InChI=1S/C22H17ClF4N4O4S/c1-30-19(33)17(20(34)31(2)21(30)35)18(29-12-5-3-11(24)4-6-12)36-10-16(32)28-13-7-8-15(23)14(9-13)22(25,26)27/h3-9,33H,10H2,1-2H3,(H,28,32)/b29-18-.

What are the key properties of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?

[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 544.91 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 137094173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).