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

C18H18ClFN4O5S — CID 155339555

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

ethyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 155339555) has the molecular formula C18H18ClFN4O5S and a molecular weight of 456.88 g/mol. Its IUPAC name is ethyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
• PubChem CID: 155339555
• Molecular Formula: C18H18ClFN4O5S
• Molecular Weight: 456.88 g/mol
• Exact Mass: 456.07
• IUPAC Name: ethyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
• SMILES: CCOC(=O)C1(C)CC(c2cc(-n3c(=O)n(C)c(=S)n(C)c3=O)c(F)cc2Cl)=NO1
• InChI: InChI=1S/C18H18ClFN4O5S/c1-5-28-14(25)18(2)8-12(21-29-18)9-6-13(11(20)7-10(9)19)24-15(26)22(3)17(30)23(4)16(24)27/h6-7H,5,8H2,1-4H3
• InChIKey: VYEZSOHEFAPTOE-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 96.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.88
LogP ≤ 5	1.84
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 ethyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?

The IUPAC name of ethyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate (CID 155339555) is ethyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate.

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

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

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

The InChIKey is VYEZSOHEFAPTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4O5S/c1-5-28-14(25)18(2)8-12(21-29-18)9-6-13(11(20)7-10(9)19)24-15(26)22(3)17(30)23(4)16(24)27/h6-7H,5,8H2,1-4H3.

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

ethyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 456.88 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 155339555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).