4-[[2-amino-5-(difluoromethoxy)-4-fluoroanilino]methyl]-3H-1,3-thiazol-2-one

C₁₁H₁₀F₃N₃O₂S — CID 106379424

About 4-[[2-amino-5-(difluoromethoxy)-4-fluoroanilino]methyl]-3H-1,3-thiazol-2-one

4-[[2-amino-5-(difluoromethoxy)-4-fluoroanilino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106379424) has the molecular formula C₁₁H₁₀F₃N₃O₂S and a molecular weight of 305.28 g/mol. Its IUPAC name is 4-[[2-amino-5-(difluoromethoxy)-4-fluoroanilino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

• Compound Name: 4-[[2-amino-5-(difluoromethoxy)-4-fluoroanilino]methyl]-3H-1,3-thiazol-2-one
• PubChem CID: 106379424
• Molecular Formula: C₁₁H₁₀F₃N₃O₂S
• Molecular Weight: 305.28 g/mol
• Exact Mass: 305.04
• IUPAC Name: 4-[[2-amino-5-(difluoromethoxy)-4-fluoroanilino]methyl]-3H-1,3-thiazol-2-one
• SMILES: Nc1cc(F)c(OC(F)F)cc1NCc1csc(=O)[nH]1
• InChI: InChI=1S/C11H10F3N3O2S/c12-6-1-7(15)8(2-9(6)19-10(13)14)16-3-5-4-20-11(18)17-5/h1-2,4,10,16H,3,15H2,(H,17,18)
• InChIKey: UFOBUIPPBDXOTQ-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 80.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	305.28
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-5-(difluoromethoxy)-4-fluoroanilino]methyl]-3H-1,3-thiazol-2-one?

The IUPAC name of 4-[[2-amino-5-(difluoromethoxy)-4-fluoroanilino]methyl]-3H-1,3-thiazol-2-one (CID 106379424) is 4-[[2-amino-5-(difluoromethoxy)-4-fluoroanilino]methyl]-3H-1,3-thiazol-2-one.

What is the SMILES notation for 4-[[2-amino-5-(difluoromethoxy)-4-fluoroanilino]methyl]-3H-1,3-thiazol-2-one?

The canonical SMILES for 4-[[2-amino-5-(difluoromethoxy)-4-fluoroanilino]methyl]-3H-1,3-thiazol-2-one is Nc1cc(F)c(OC(F)F)cc1NCc1csc(=O)[nH]1.

What is the InChIKey of 4-[[2-amino-5-(difluoromethoxy)-4-fluoroanilino]methyl]-3H-1,3-thiazol-2-one?

The InChIKey is UFOBUIPPBDXOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O2S/c12-6-1-7(15)8(2-9(6)19-10(13)14)16-3-5-4-20-11(18)17-5/h1-2,4,10,16H,3,15H2,(H,17,18).

What are the key properties of 4-[[2-amino-5-(difluoromethoxy)-4-fluoroanilino]methyl]-3H-1,3-thiazol-2-one?

4-[[2-amino-5-(difluoromethoxy)-4-fluoroanilino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 305.28 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-amino-5-(difluoromethoxy)-4-fluoroanilino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106379424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 106379424 — identifiers, structure, computed properties (public domain)

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