[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]methyl methanesulfonate

C17H18ClFN4O6S2 — CID 155339553

About [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]methyl methanesulfonate

[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]methyl methanesulfonate (PubChem CID 155339553) has the molecular formula C17H18ClFN4O6S2 and a molecular weight of 492.94 g/mol. Its IUPAC name is [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]methyl methanesulfonate.

Molecular Properties

• Compound Name: [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]methyl methanesulfonate
• PubChem CID: 155339553
• Molecular Formula: C17H18ClFN4O6S2
• Molecular Weight: 492.94 g/mol
• Exact Mass: 492.03
• IUPAC Name: [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]methyl methanesulfonate
• SMILES: Cn1c(=S)n(C)c(=O)n(-c2cc(C3=NOC(C)(COS(C)(=O)=O)C3)c(Cl)cc2F)c1=O
• InChI: InChI=1S/C17H18ClFN4O6S2/c1-17(8-28-31(4,26)27)7-12(20-29-17)9-5-13(11(19)6-10(9)18)23-14(24)21(2)16(30)22(3)15(23)25/h5-6H,7-8H2,1-4H3
• InChIKey: BYTOMQCDUBXZSK-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 113.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.94
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [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]methyl methanesulfonate?

The IUPAC name of [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]methyl methanesulfonate (CID 155339553) is [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]methyl methanesulfonate.

What is the SMILES notation for [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]methyl methanesulfonate?

The canonical SMILES for [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]methyl methanesulfonate is Cn1c(=S)n(C)c(=O)n(-c2cc(C3=NOC(C)(COS(C)(=O)=O)C3)c(Cl)cc2F)c1=O.

What is the InChIKey of [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]methyl methanesulfonate?

The InChIKey is BYTOMQCDUBXZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN4O6S2/c1-17(8-28-31(4,26)27)7-12(20-29-17)9-5-13(11(19)6-10(9)18)23-14(24)21(2)16(30)22(3)15(23)25/h5-6H,7-8H2,1-4H3.

What are the key properties of [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]methyl methanesulfonate?

[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]methyl methanesulfonate has a molecular weight of 492.94 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [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]methyl methanesulfonate is sourced from PubChem (CID 155339553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).