[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-(1,1-dioxothietan-3-yl)methanone

C24H18Cl2F4N2O5S — CID 66554478

About [6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-(1,1-dioxothietan-3-yl)methanone

[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-(1,1-dioxothietan-3-yl)methanone (PubChem CID 66554478) has the molecular formula C24H18Cl2F4N2O5S and a molecular weight of 593.38 g/mol. Its IUPAC name is [6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-(1,1-dioxothietan-3-yl)methanone.

Molecular Properties

• Compound Name: [6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-(1,1-dioxothietan-3-yl)methanone
• PubChem CID: 66554478
• Molecular Formula: C24H18Cl2F4N2O5S
• Molecular Weight: 593.38 g/mol
• Exact Mass: 592.02
• IUPAC Name: [6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-(1,1-dioxothietan-3-yl)methanone
• SMILES: O=C(C1CS(=O)(=O)C1)N1CC2(C1)OCc1cc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12
• InChI: InChI=1S/C24H18Cl2F4N2O5S/c25-17-4-15(5-18(26)20(17)27)23(24(28,29)30)6-19(31-37-23)12-1-2-16-13(3-12)7-36-22(16)10-32(11-22)21(33)14-8-38(34,35)9-14/h1-5,14H,6-11H2
• InChIKey: LMXHHPDIIIZYBO-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 85.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.38
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-(1,1-dioxothietan-3-yl)methanone?

The IUPAC name of [6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-(1,1-dioxothietan-3-yl)methanone (CID 66554478) is [6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-(1,1-dioxothietan-3-yl)methanone.

What is the SMILES notation for [6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-(1,1-dioxothietan-3-yl)methanone?

The canonical SMILES for [6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-(1,1-dioxothietan-3-yl)methanone is O=C(C1CS(=O)(=O)C1)N1CC2(C1)OCc1cc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12.

What is the InChIKey of [6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-(1,1-dioxothietan-3-yl)methanone?

The InChIKey is LMXHHPDIIIZYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F4N2O5S/c25-17-4-15(5-18(26)20(17)27)23(24(28,29)30)6-19(31-37-23)12-1-2-16-13(3-12)7-36-22(16)10-32(11-22)21(33)14-8-38(34,35)9-14/h1-5,14H,6-11H2.

What are the key properties of [6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-(1,1-dioxothietan-3-yl)methanone?

[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-(1,1-dioxothietan-3-yl)methanone has a molecular weight of 593.38 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-(1,1-dioxothietan-3-yl)methanone is sourced from PubChem (CID 66554478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).