methyl 2-[(E)-1-[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-oxazol-5-yl]ethylideneamino]oxyacetate

C20H21ClFN5O6S — CID 155339684

About methyl 2-[(E)-1-[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-oxazol-5-yl]ethylideneamino]oxyacetate

methyl 2-[(E)-1-[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-oxazol-5-yl]ethylideneamino]oxyacetate (PubChem CID 155339684) has the molecular formula C20H21ClFN5O6S and a molecular weight of 513.94 g/mol. Its IUPAC name is methyl 2-[(E)-1-[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-oxazol-5-yl]ethylideneamino]oxyacetate.

Molecular Properties

• Compound Name: methyl 2-[(E)-1-[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-oxazol-5-yl]ethylideneamino]oxyacetate
• PubChem CID: 155339684
• Molecular Formula: C20H21ClFN5O6S
• Molecular Weight: 513.94 g/mol
• Exact Mass: 513.09
• IUPAC Name: methyl 2-[(E)-1-[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-oxazol-5-yl]ethylideneamino]oxyacetate
• SMILES: COC(=O)CO/N=C(\C)C1(C)CC(c2cc(-n3c(=O)n(C)c(=S)n(C)c3=O)c(F)cc2Cl)=NO1
• InChI: InChI=1S/C20H21ClFN5O6S/c1-10(23-32-9-16(28)31-5)20(2)8-14(24-33-20)11-6-15(13(22)7-12(11)21)27-17(29)25(3)19(34)26(4)18(27)30/h6-7H,8-9H2,1-5H3/b23-10+
• InChIKey: LXEIBFUGOYWYME-AUEPDCJTSA-N
• XLogP: 1.85
• TPSA: 118.41 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.94
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-1-[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-oxazol-5-yl]ethylideneamino]oxyacetate?

The IUPAC name of methyl 2-[(E)-1-[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-oxazol-5-yl]ethylideneamino]oxyacetate (CID 155339684) is methyl 2-[(E)-1-[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-oxazol-5-yl]ethylideneamino]oxyacetate.

What is the SMILES notation for methyl 2-[(E)-1-[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-oxazol-5-yl]ethylideneamino]oxyacetate?

The canonical SMILES for methyl 2-[(E)-1-[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-oxazol-5-yl]ethylideneamino]oxyacetate is COC(=O)CO/N=C(\C)C1(C)CC(c2cc(-n3c(=O)n(C)c(=S)n(C)c3=O)c(F)cc2Cl)=NO1.

What is the InChIKey of methyl 2-[(E)-1-[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-oxazol-5-yl]ethylideneamino]oxyacetate?

The InChIKey is LXEIBFUGOYWYME-AUEPDCJTSA-N. The full InChI is InChI=1S/C20H21ClFN5O6S/c1-10(23-32-9-16(28)31-5)20(2)8-14(24-33-20)11-6-15(13(22)7-12(11)21)27-17(29)25(3)19(34)26(4)18(27)30/h6-7H,8-9H2,1-5H3/b23-10+.

What are the key properties of methyl 2-[(E)-1-[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-oxazol-5-yl]ethylideneamino]oxyacetate?

methyl 2-[(E)-1-[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-oxazol-5-yl]ethylideneamino]oxyacetate has a molecular weight of 513.94 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(E)-1-[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-oxazol-5-yl]ethylideneamino]oxyacetate is sourced from PubChem (CID 155339684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).