3-[5-bromo-2-(difluoromethoxy)phenyl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide

C22H19BrF2N2O2S — CID 3481545

About 3-[5-bromo-2-(difluoromethoxy)phenyl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide

3-[5-bromo-2-(difluoromethoxy)phenyl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 3481545) has the molecular formula C22H19BrF2N2O2S and a molecular weight of 493.37 g/mol. Its IUPAC name is 3-[5-bromo-2-(difluoromethoxy)phenyl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-bromo-2-(difluoromethoxy)phenyl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 3481545
• Molecular Formula: C22H19BrF2N2O2S
• Molecular Weight: 493.37 g/mol
• Exact Mass: 492.03
• IUPAC Name: 3-[5-bromo-2-(difluoromethoxy)phenyl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: Cc1cc(C)c(-c2csc(NC(=O)C=Cc3cc(Br)ccc3OC(F)F)n2)c(C)c1
• InChI: InChI=1S/C22H19BrF2N2O2S/c1-12-8-13(2)20(14(3)9-12)17-11-30-22(26-17)27-19(28)7-4-15-10-16(23)5-6-18(15)29-21(24)25/h4-11,21H,1-3H3,(H,26,27,28)
• InChIKey: YZANEESGIWELOC-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.37
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-(difluoromethoxy)phenyl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of 3-[5-bromo-2-(difluoromethoxy)phenyl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 3481545) is 3-[5-bromo-2-(difluoromethoxy)phenyl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

What is the SMILES notation for 3-[5-bromo-2-(difluoromethoxy)phenyl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The canonical SMILES for 3-[5-bromo-2-(difluoromethoxy)phenyl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide is Cc1cc(C)c(-c2csc(NC(=O)C=Cc3cc(Br)ccc3OC(F)F)n2)c(C)c1.

What is the InChIKey of 3-[5-bromo-2-(difluoromethoxy)phenyl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The InChIKey is YZANEESGIWELOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrF2N2O2S/c1-12-8-13(2)20(14(3)9-12)17-11-30-22(26-17)27-19(28)7-4-15-10-16(23)5-6-18(15)29-21(24)25/h4-11,21H,1-3H3,(H,26,27,28).

What are the key properties of 3-[5-bromo-2-(difluoromethoxy)phenyl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?

3-[5-bromo-2-(difluoromethoxy)phenyl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 493.37 g/mol, XLogP of 6.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-bromo-2-(difluoromethoxy)phenyl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 3481545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).