methyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-5-(trifluoromethyl)-4H-1,2-oxazole-5-carboxylate

C17H13ClF4N4O5S — CID 155339675

About methyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-5-(trifluoromethyl)-4H-1,2-oxazole-5-carboxylate

methyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-5-(trifluoromethyl)-4H-1,2-oxazole-5-carboxylate (PubChem CID 155339675) has the molecular formula C17H13ClF4N4O5S and a molecular weight of 496.83 g/mol. Its IUPAC name is methyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-5-(trifluoromethyl)-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-5-(trifluoromethyl)-4H-1,2-oxazole-5-carboxylate
• PubChem CID: 155339675
• Molecular Formula: C17H13ClF4N4O5S
• Molecular Weight: 496.83 g/mol
• Exact Mass: 496.02
• IUPAC Name: methyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-5-(trifluoromethyl)-4H-1,2-oxazole-5-carboxylate
• SMILES: COC(=O)C1(C(F)(F)F)CC(c2cc(-n3c(=O)n(C)c(=S)n(C)c3=O)c(F)cc2Cl)=NO1
• InChI: InChI=1S/C17H13ClF4N4O5S/c1-24-13(28)26(14(29)25(2)15(24)32)11-4-7(8(18)5-9(11)19)10-6-16(31-23-10,12(27)30-3)17(20,21)22/h4-5H,6H2,1-3H3
• InChIKey: KKENDKKJWJTTLA-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 96.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.83
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-5-(trifluoromethyl)-4H-1,2-oxazole-5-carboxylate?

The IUPAC name of methyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-5-(trifluoromethyl)-4H-1,2-oxazole-5-carboxylate (CID 155339675) is methyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-5-(trifluoromethyl)-4H-1,2-oxazole-5-carboxylate.

What is the SMILES notation for methyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-5-(trifluoromethyl)-4H-1,2-oxazole-5-carboxylate?

The canonical SMILES for methyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-5-(trifluoromethyl)-4H-1,2-oxazole-5-carboxylate is COC(=O)C1(C(F)(F)F)CC(c2cc(-n3c(=O)n(C)c(=S)n(C)c3=O)c(F)cc2Cl)=NO1.

What is the InChIKey of methyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-5-(trifluoromethyl)-4H-1,2-oxazole-5-carboxylate?

The InChIKey is KKENDKKJWJTTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF4N4O5S/c1-24-13(28)26(14(29)25(2)15(24)32)11-4-7(8(18)5-9(11)19)10-6-16(31-23-10,12(27)30-3)17(20,21)22/h4-5H,6H2,1-3H3.

What are the key properties of methyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-5-(trifluoromethyl)-4H-1,2-oxazole-5-carboxylate?

methyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-5-(trifluoromethyl)-4H-1,2-oxazole-5-carboxylate has a molecular weight of 496.83 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-5-(trifluoromethyl)-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 155339675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).