(4S)-4'-fluoro-2'-(2-fluoro-2-methylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-thiazole-4,9'-xanthene]-2-amine

C24H20F3N3O2S — CID 58466216

About (4S)-4'-fluoro-2'-(2-fluoro-2-methylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-thiazole-4,9'-xanthene]-2-amine

(4S)-4'-fluoro-2'-(2-fluoro-2-methylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-thiazole-4,9'-xanthene]-2-amine (PubChem CID 58466216) has the molecular formula C24H20F3N3O2S and a molecular weight of 471.50 g/mol. Its IUPAC name is (4S)-4'-fluoro-2'-(2-fluoro-2-methylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-thiazole-4,9'-xanthene]-2-amine.

Molecular Properties

• Compound Name: (4S)-4'-fluoro-2'-(2-fluoro-2-methylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-thiazole-4,9'-xanthene]-2-amine
• PubChem CID: 58466216
• Molecular Formula: C24H20F3N3O2S
• Molecular Weight: 471.50 g/mol
• Exact Mass: 471.12
• IUPAC Name: (4S)-4'-fluoro-2'-(2-fluoro-2-methylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-thiazole-4,9'-xanthene]-2-amine
• SMILES: CC(C)(F)COc1cc(F)c2c(c1)[C@]1(CSC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
• InChI: InChI=1S/C24H20F3N3O2S/c1-23(2,27)11-31-14-9-17-20(18(25)10-14)32-19-6-5-13(15-4-3-7-29-21(15)26)8-16(19)24(17)12-33-22(28)30-24/h3-10H,11-12H2,1-2H3,(H2,28,30)/t24-/m0/s1
• InChIKey: VESVMZKBSOSGDB-DEOSSOPVSA-N
• XLogP: 5.56
• TPSA: 69.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.50
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4'-fluoro-2'-(2-fluoro-2-methylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-thiazole-4,9'-xanthene]-2-amine?

The IUPAC name of (4S)-4'-fluoro-2'-(2-fluoro-2-methylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-thiazole-4,9'-xanthene]-2-amine (CID 58466216) is (4S)-4'-fluoro-2'-(2-fluoro-2-methylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-thiazole-4,9'-xanthene]-2-amine.

What is the SMILES notation for (4S)-4'-fluoro-2'-(2-fluoro-2-methylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-thiazole-4,9'-xanthene]-2-amine?

The canonical SMILES for (4S)-4'-fluoro-2'-(2-fluoro-2-methylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-thiazole-4,9'-xanthene]-2-amine is CC(C)(F)COc1cc(F)c2c(c1)[C@]1(CSC(N)=N1)c1cc(-c3cccnc3F)ccc1O2.

What is the InChIKey of (4S)-4'-fluoro-2'-(2-fluoro-2-methylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-thiazole-4,9'-xanthene]-2-amine?

The InChIKey is VESVMZKBSOSGDB-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H20F3N3O2S/c1-23(2,27)11-31-14-9-17-20(18(25)10-14)32-19-6-5-13(15-4-3-7-29-21(15)26)8-16(19)24(17)12-33-22(28)30-24/h3-10H,11-12H2,1-2H3,(H2,28,30)/t24-/m0/s1.

What are the key properties of (4S)-4'-fluoro-2'-(2-fluoro-2-methylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-thiazole-4,9'-xanthene]-2-amine?

(4S)-4'-fluoro-2'-(2-fluoro-2-methylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-thiazole-4,9'-xanthene]-2-amine has a molecular weight of 471.50 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4'-fluoro-2'-(2-fluoro-2-methylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-thiazole-4,9'-xanthene]-2-amine is sourced from PubChem (CID 58466216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).