1-[4-[5-(4-bromo-3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone

C23H22BrCl2NO2S — CID 147542460

About 1-[4-[5-(4-bromo-3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone

1-[4-[5-(4-bromo-3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone (PubChem CID 147542460) has the molecular formula C23H22BrCl2NO2S and a molecular weight of 527.31 g/mol. Its IUPAC name is 1-[4-[5-(4-bromo-3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-[5-(4-bromo-3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone
• PubChem CID: 147542460
• Molecular Formula: C23H22BrCl2NO2S
• Molecular Weight: 527.31 g/mol
• Exact Mass: 524.99
• IUPAC Name: 1-[4-[5-(4-bromo-3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone
• SMILES: Cc1cc(C2=NOC(C)(c3cc(Cl)c(Br)c(Cl)c3)C2)ccc1C(=O)CC1(C)CSC1
• InChI: InChI=1S/C23H22BrCl2NO2S/c1-13-6-14(4-5-16(13)20(28)10-22(2)11-30-12-22)19-9-23(3,29-27-19)15-7-17(25)21(24)18(26)8-15/h4-8H,9-12H2,1-3H3
• InChIKey: FPENLQBLAGWNBZ-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 38.66 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.31
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-bromo-3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone?

The IUPAC name of 1-[4-[5-(4-bromo-3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone (CID 147542460) is 1-[4-[5-(4-bromo-3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone.

What is the SMILES notation for 1-[4-[5-(4-bromo-3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone?

The canonical SMILES for 1-[4-[5-(4-bromo-3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone is Cc1cc(C2=NOC(C)(c3cc(Cl)c(Br)c(Cl)c3)C2)ccc1C(=O)CC1(C)CSC1.

What is the InChIKey of 1-[4-[5-(4-bromo-3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone?

The InChIKey is FPENLQBLAGWNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrCl2NO2S/c1-13-6-14(4-5-16(13)20(28)10-22(2)11-30-12-22)19-9-23(3,29-27-19)15-7-17(25)21(24)18(26)8-15/h4-8H,9-12H2,1-3H3.

What are the key properties of 1-[4-[5-(4-bromo-3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone?

1-[4-[5-(4-bromo-3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone has a molecular weight of 527.31 g/mol, XLogP of 7.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-(4-bromo-3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone is sourced from PubChem (CID 147542460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).