3-(6-bromo-2-pyridinyl)-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

C15H8BrClF4N2OS — CID 513683

About 3-(6-bromo-2-pyridinyl)-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

3-(6-bromo-2-pyridinyl)-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (PubChem CID 513683) has the molecular formula C15H8BrClF4N2OS and a molecular weight of 455.66 g/mol. Its IUPAC name is 3-(6-bromo-2-pyridinyl)-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(6-bromo-2-pyridinyl)-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
• PubChem CID: 513683
• Molecular Formula: C15H8BrClF4N2OS
• Molecular Weight: 455.66 g/mol
• Exact Mass: 453.92
• IUPAC Name: 3-(6-bromo-2-pyridinyl)-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
• SMILES: O=C1CSC(c2c(C(F)(F)F)ccc(Cl)c2F)N1c1cccc(Br)n1
• InChI: InChI=1S/C15H8BrClF4N2OS/c16-9-2-1-3-10(22-9)23-11(24)6-25-14(23)12-7(15(19,20)21)4-5-8(17)13(12)18/h1-5,14H,6H2
• InChIKey: MDKNZWNTVMGCSU-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 33.20 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.66
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-2-pyridinyl)-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?

The IUPAC name of 3-(6-bromo-2-pyridinyl)-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (CID 513683) is 3-(6-bromo-2-pyridinyl)-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-(6-bromo-2-pyridinyl)-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?

The canonical SMILES for 3-(6-bromo-2-pyridinyl)-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is O=C1CSC(c2c(C(F)(F)F)ccc(Cl)c2F)N1c1cccc(Br)n1.

What is the InChIKey of 3-(6-bromo-2-pyridinyl)-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?

The InChIKey is MDKNZWNTVMGCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrClF4N2OS/c16-9-2-1-3-10(22-9)23-11(24)6-25-14(23)12-7(15(19,20)21)4-5-8(17)13(12)18/h1-5,14H,6H2.

What are the key properties of 3-(6-bromo-2-pyridinyl)-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?

3-(6-bromo-2-pyridinyl)-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one has a molecular weight of 455.66 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-bromo-2-pyridinyl)-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 513683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).