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

C23H20ClF3N4O4S — CID 137168222

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

[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 137168222) has the molecular formula C23H20ClF3N4O4S and a molecular weight of 540.95 g/mol. Its IUPAC name is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

• Compound Name: [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
• PubChem CID: 137168222
• Molecular Formula: C23H20ClF3N4O4S
• Molecular Weight: 540.95 g/mol
• Exact Mass: 540.08
• IUPAC Name: [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
• SMILES: Cc1cccc(/N=C(\SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2c(O)n(C)c(=O)n(C)c2=O)c1
• InChI: InChI=1S/C23H20ClF3N4O4S/c1-12-5-4-6-13(9-12)29-19(18-20(33)30(2)22(35)31(3)21(18)34)36-11-17(32)28-14-7-8-16(24)15(10-14)23(25,26)27/h4-10,33H,11H2,1-3H3,(H,28,32)/b29-19-
• InChIKey: HHJKYQPJWKIHAS-CEUNXORHSA-N
• XLogP: 4.22
• 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	540.95
LogP ≤ 5	4.22
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] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?

The IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate (CID 137168222) is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate.

What is the SMILES notation for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?

The canonical SMILES for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate is Cc1cccc(/N=C(\SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2c(O)n(C)c(=O)n(C)c2=O)c1.

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

The InChIKey is HHJKYQPJWKIHAS-CEUNXORHSA-N. The full InChI is InChI=1S/C23H20ClF3N4O4S/c1-12-5-4-6-13(9-12)29-19(18-20(33)30(2)22(35)31(3)21(18)34)36-11-17(32)28-14-7-8-16(24)15(10-14)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-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?

[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 540.95 g/mol, XLogP of 4.22, 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] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 137168222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).