4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]butanamide

C23H23Br2ClN2O2S — CID 19229060

About 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]butanamide

4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]butanamide (PubChem CID 19229060) has the molecular formula C23H23Br2ClN2O2S and a molecular weight of 586.78 g/mol. Its IUPAC name is 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]butanamide
• PubChem CID: 19229060
• Molecular Formula: C23H23Br2ClN2O2S
• Molecular Weight: 586.78 g/mol
• Exact Mass: 583.95
• IUPAC Name: 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]butanamide
• SMILES: CCc1sc(NC(=O)CCCOc2cc(C)c(Cl)c(C)c2Br)nc1-c1ccc(Br)cc1
• InChI: InChI=1S/C23H23Br2ClN2O2S/c1-4-18-22(15-7-9-16(24)10-8-15)28-23(31-18)27-19(29)6-5-11-30-17-12-13(2)21(26)14(3)20(17)25/h7-10,12H,4-6,11H2,1-3H3,(H,27,28,29)
• InChIKey: DQYTVTBYSGDBIY-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.78
LogP ≤ 5	7.97
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-chloro-3,5-dimethylphenoxy)-N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]butanamide?

The IUPAC name of 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]butanamide (CID 19229060) is 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]butanamide.

What is the SMILES notation for 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]butanamide?

The canonical SMILES for 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]butanamide is CCc1sc(NC(=O)CCCOc2cc(C)c(Cl)c(C)c2Br)nc1-c1ccc(Br)cc1.

What is the InChIKey of 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]butanamide?

The InChIKey is DQYTVTBYSGDBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Br2ClN2O2S/c1-4-18-22(15-7-9-16(24)10-8-15)28-23(31-18)27-19(29)6-5-11-30-17-12-13(2)21(26)14(3)20(17)25/h7-10,12H,4-6,11H2,1-3H3,(H,27,28,29).

What are the key properties of 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]butanamide?

4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]butanamide has a molecular weight of 586.78 g/mol, XLogP of 7.97, 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-chloro-3,5-dimethylphenoxy)-N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 19229060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).