4-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]butanamide

C22H21BrCl2N2O2S — CID 19206344

About 4-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]butanamide

4-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]butanamide (PubChem CID 19206344) has the molecular formula C22H21BrCl2N2O2S and a molecular weight of 528.30 g/mol. Its IUPAC name is 4-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]butanamide
• PubChem CID: 19206344
• Molecular Formula: C22H21BrCl2N2O2S
• Molecular Weight: 528.30 g/mol
• Exact Mass: 525.99
• IUPAC Name: 4-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]butanamide
• SMILES: CC(C)c1ccc(OCCCC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)c(Br)c1
• InChI: InChI=1S/C22H21BrCl2N2O2S/c1-13(2)14-5-8-20(17(23)10-14)29-9-3-4-21(28)27-22-26-19(12-30-22)16-7-6-15(24)11-18(16)25/h5-8,10-13H,3-4,9H2,1-2H3,(H,26,27,28)
• InChIKey: CDJWWODSDQCEHQ-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.30
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]butanamide?

The IUPAC name of 4-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]butanamide (CID 19206344) is 4-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]butanamide.

What is the SMILES notation for 4-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]butanamide?

The canonical SMILES for 4-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]butanamide is CC(C)c1ccc(OCCCC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)c(Br)c1.

What is the InChIKey of 4-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]butanamide?

The InChIKey is CDJWWODSDQCEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrCl2N2O2S/c1-13(2)14-5-8-20(17(23)10-14)29-9-3-4-21(28)27-22-26-19(12-30-22)16-7-6-15(24)11-18(16)25/h5-8,10-13H,3-4,9H2,1-2H3,(H,26,27,28).

What are the key properties of 4-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]butanamide?

4-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]butanamide has a molecular weight of 528.30 g/mol, XLogP of 7.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 19206344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).