1-[3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]spiro[5H-furo[3,4-b]pyridine-7,3'-azetidine]-1'-yl]-2-methylsulfonylethanone

C22H17Cl2F4N3O4S2 — CID 146623260

About 1-[3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]spiro[5H-furo[3,4-b]pyridine-7,3'-azetidine]-1'-yl]-2-methylsulfonylethanone

1-[3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]spiro[5H-furo[3,4-b]pyridine-7,3'-azetidine]-1'-yl]-2-methylsulfonylethanone (PubChem CID 146623260) has the molecular formula C22H17Cl2F4N3O4S2 and a molecular weight of 598.43 g/mol. Its IUPAC name is 1-[3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]spiro[5H-furo[3,4-b]pyridine-7,3'-azetidine]-1'-yl]-2-methylsulfonylethanone.

Molecular Properties

• Compound Name: 1-[3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]spiro[5H-furo[3,4-b]pyridine-7,3'-azetidine]-1'-yl]-2-methylsulfonylethanone
• PubChem CID: 146623260
• Molecular Formula: C22H17Cl2F4N3O4S2
• Molecular Weight: 598.43 g/mol
• Exact Mass: 597.00
• IUPAC Name: 1-[3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]spiro[5H-furo[3,4-b]pyridine-7,3'-azetidine]-1'-yl]-2-methylsulfonylethanone
• SMILES: CS(=O)(=O)CC(=O)N1CC2(C1)OCc1cc(C3=NSC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cnc12
• InChI: InChI=1S/C22H17Cl2F4N3O4S2/c1-37(33,34)8-17(32)31-9-20(10-31)19-12(7-35-20)2-11(6-29-19)16-5-21(36-30-16,22(26,27)28)13-3-14(23)18(25)15(24)4-13/h2-4,6H,5,7-10H2,1H3
• InChIKey: VVHQZMGPAITVDH-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 88.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.43
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 1-[3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]spiro[5H-furo[3,4-b]pyridine-7,3'-azetidine]-1'-yl]-2-methylsulfonylethanone?

The IUPAC name of 1-[3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]spiro[5H-furo[3,4-b]pyridine-7,3'-azetidine]-1'-yl]-2-methylsulfonylethanone (CID 146623260) is 1-[3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]spiro[5H-furo[3,4-b]pyridine-7,3'-azetidine]-1'-yl]-2-methylsulfonylethanone.

What is the SMILES notation for 1-[3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]spiro[5H-furo[3,4-b]pyridine-7,3'-azetidine]-1'-yl]-2-methylsulfonylethanone?

The canonical SMILES for 1-[3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]spiro[5H-furo[3,4-b]pyridine-7,3'-azetidine]-1'-yl]-2-methylsulfonylethanone is CS(=O)(=O)CC(=O)N1CC2(C1)OCc1cc(C3=NSC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cnc12.

What is the InChIKey of 1-[3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]spiro[5H-furo[3,4-b]pyridine-7,3'-azetidine]-1'-yl]-2-methylsulfonylethanone?

The InChIKey is VVHQZMGPAITVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F4N3O4S2/c1-37(33,34)8-17(32)31-9-20(10-31)19-12(7-35-20)2-11(6-29-19)16-5-21(36-30-16,22(26,27)28)13-3-14(23)18(25)15(24)4-13/h2-4,6H,5,7-10H2,1H3.

What are the key properties of 1-[3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]spiro[5H-furo[3,4-b]pyridine-7,3'-azetidine]-1'-yl]-2-methylsulfonylethanone?

1-[3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]spiro[5H-furo[3,4-b]pyridine-7,3'-azetidine]-1'-yl]-2-methylsulfonylethanone has a molecular weight of 598.43 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]spiro[5H-furo[3,4-b]pyridine-7,3'-azetidine]-1'-yl]-2-methylsulfonylethanone is sourced from PubChem (CID 146623260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).