(5-bromo-4,4-difluoropentyl) 2-[3-ethynyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate

C22H24BrF2NO3S — CID 177415564

About (5-bromo-4,4-difluoropentyl) 2-[3-ethynyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate

(5-bromo-4,4-difluoropentyl) 2-[3-ethynyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 177415564) has the molecular formula C22H24BrF2NO3S and a molecular weight of 500.41 g/mol. Its IUPAC name is (5-bromo-4,4-difluoropentyl) 2-[3-ethynyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: (5-bromo-4,4-difluoropentyl) 2-[3-ethynyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 177415564
• Molecular Formula: C22H24BrF2NO3S
• Molecular Weight: 500.41 g/mol
• Exact Mass: 499.06
• IUPAC Name: (5-bromo-4,4-difluoropentyl) 2-[3-ethynyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C#Cc1cc(-c2nc(C)c(C(=O)OCCCC(F)(F)CBr)s2)ccc1OCC(C)C
• InChI: InChI=1S/C22H24BrF2NO3S/c1-5-16-11-17(7-8-18(16)29-12-14(2)3)20-26-15(4)19(30-20)21(27)28-10-6-9-22(24,25)13-23/h1,7-8,11,14H,6,9-10,12-13H2,2-4H3
• InChIKey: KWDIAQWMWWVIET-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 48.42 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.41
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-bromo-4,4-difluoropentyl) 2-[3-ethynyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of (5-bromo-4,4-difluoropentyl) 2-[3-ethynyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 177415564) is (5-bromo-4,4-difluoropentyl) 2-[3-ethynyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for (5-bromo-4,4-difluoropentyl) 2-[3-ethynyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for (5-bromo-4,4-difluoropentyl) 2-[3-ethynyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate is C#Cc1cc(-c2nc(C)c(C(=O)OCCCC(F)(F)CBr)s2)ccc1OCC(C)C.

What is the InChIKey of (5-bromo-4,4-difluoropentyl) 2-[3-ethynyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is KWDIAQWMWWVIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrF2NO3S/c1-5-16-11-17(7-8-18(16)29-12-14(2)3)20-26-15(4)19(30-20)21(27)28-10-6-9-22(24,25)13-23/h1,7-8,11,14H,6,9-10,12-13H2,2-4H3.

What are the key properties of (5-bromo-4,4-difluoropentyl) 2-[3-ethynyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?

(5-bromo-4,4-difluoropentyl) 2-[3-ethynyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 500.41 g/mol, XLogP of 6.10, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5-bromo-4,4-difluoropentyl) 2-[3-ethynyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 177415564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).