5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-ethyl-3-oxospiro[2-benzofuran-1,3'-azetidine]-1'-carboxamide

C23H17Cl2F4N3O3S — CID 146623244

About 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-ethyl-3-oxospiro[2-benzofuran-1,3'-azetidine]-1'-carboxamide

5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-ethyl-3-oxospiro[2-benzofuran-1,3'-azetidine]-1'-carboxamide (PubChem CID 146623244) has the molecular formula C23H17Cl2F4N3O3S and a molecular weight of 562.37 g/mol. Its IUPAC name is 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-ethyl-3-oxospiro[2-benzofuran-1,3'-azetidine]-1'-carboxamide.

Molecular Properties

• Compound Name: 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-ethyl-3-oxospiro[2-benzofuran-1,3'-azetidine]-1'-carboxamide
• PubChem CID: 146623244
• Molecular Formula: C23H17Cl2F4N3O3S
• Molecular Weight: 562.37 g/mol
• Exact Mass: 561.03
• IUPAC Name: 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-ethyl-3-oxospiro[2-benzofuran-1,3'-azetidine]-1'-carboxamide
• SMILES: CCNC(=O)N1CC2(C1)OC(=O)c1cc(C3=NSC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12
• InChI: InChI=1S/C23H17Cl2F4N3O3S/c1-2-30-20(34)32-9-21(10-32)14-4-3-11(5-13(14)19(33)35-21)17-8-22(36-31-17,23(27,28)29)12-6-15(24)18(26)16(25)7-12/h3-7H,2,8-10H2,1H3,(H,30,34)
• InChIKey: SRIUWYHWQXYNKX-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.37
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-ethyl-3-oxospiro[2-benzofuran-1,3'-azetidine]-1'-carboxamide?

The IUPAC name of 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-ethyl-3-oxospiro[2-benzofuran-1,3'-azetidine]-1'-carboxamide (CID 146623244) is 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-ethyl-3-oxospiro[2-benzofuran-1,3'-azetidine]-1'-carboxamide.

What is the SMILES notation for 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-ethyl-3-oxospiro[2-benzofuran-1,3'-azetidine]-1'-carboxamide?

The canonical SMILES for 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-ethyl-3-oxospiro[2-benzofuran-1,3'-azetidine]-1'-carboxamide is CCNC(=O)N1CC2(C1)OC(=O)c1cc(C3=NSC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12.

What is the InChIKey of 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-ethyl-3-oxospiro[2-benzofuran-1,3'-azetidine]-1'-carboxamide?

The InChIKey is SRIUWYHWQXYNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F4N3O3S/c1-2-30-20(34)32-9-21(10-32)14-4-3-11(5-13(14)19(33)35-21)17-8-22(36-31-17,23(27,28)29)12-6-15(24)18(26)16(25)7-12/h3-7H,2,8-10H2,1H3,(H,30,34).

What are the key properties of 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-ethyl-3-oxospiro[2-benzofuran-1,3'-azetidine]-1'-carboxamide?

5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-ethyl-3-oxospiro[2-benzofuran-1,3'-azetidine]-1'-carboxamide has a molecular weight of 562.37 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-ethyl-3-oxospiro[2-benzofuran-1,3'-azetidine]-1'-carboxamide is sourced from PubChem (CID 146623244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).