[3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]-morpholin-4-ylmethanethione

C24H16ClF5N4O2S — CID 88850364

About [3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]-morpholin-4-ylmethanethione

[3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]-morpholin-4-ylmethanethione (PubChem CID 88850364) has the molecular formula C24H16ClF5N4O2S and a molecular weight of 554.93 g/mol. Its IUPAC name is [3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]-morpholin-4-ylmethanethione.

Molecular Properties

• Compound Name: [3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]-morpholin-4-ylmethanethione
• PubChem CID: 88850364
• Molecular Formula: C24H16ClF5N4O2S
• Molecular Weight: 554.93 g/mol
• Exact Mass: 554.06
• IUPAC Name: [3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]-morpholin-4-ylmethanethione
• SMILES: Fc1cccc(-n2ncc(-c3onc(-c4c(F)cccc4Cl)c3C(=S)N3CCOCC3)c2C(F)(F)F)c1
• InChI: InChI=1S/C24H16ClF5N4O2S/c25-16-5-2-6-17(27)18(16)20-19(23(37)33-7-9-35-10-8-33)21(36-32-20)15-12-31-34(22(15)24(28,29)30)14-4-1-3-13(26)11-14/h1-6,11-12H,7-10H2
• InChIKey: GSHISPVYGRJODE-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 56.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.93
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]-morpholin-4-ylmethanethione?

The IUPAC name of [3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]-morpholin-4-ylmethanethione (CID 88850364) is [3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]-morpholin-4-ylmethanethione.

What is the SMILES notation for [3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]-morpholin-4-ylmethanethione?

The canonical SMILES for [3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]-morpholin-4-ylmethanethione is Fc1cccc(-n2ncc(-c3onc(-c4c(F)cccc4Cl)c3C(=S)N3CCOCC3)c2C(F)(F)F)c1.

What is the InChIKey of [3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]-morpholin-4-ylmethanethione?

The InChIKey is GSHISPVYGRJODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF5N4O2S/c25-16-5-2-6-17(27)18(16)20-19(23(37)33-7-9-35-10-8-33)21(36-32-20)15-12-31-34(22(15)24(28,29)30)14-4-1-3-13(26)11-14/h1-6,11-12H,7-10H2.

What are the key properties of [3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]-morpholin-4-ylmethanethione?

[3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]-morpholin-4-ylmethanethione has a molecular weight of 554.93 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]-morpholin-4-ylmethanethione is sourced from PubChem (CID 88850364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).