4-(2-bromo-4-ethylphenoxy)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]butanamide

C21H20BrN3O4S — CID 19202330

About 4-(2-bromo-4-ethylphenoxy)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]butanamide

4-(2-bromo-4-ethylphenoxy)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]butanamide (PubChem CID 19202330) has the molecular formula C21H20BrN3O4S and a molecular weight of 490.38 g/mol. Its IUPAC name is 4-(2-bromo-4-ethylphenoxy)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(2-bromo-4-ethylphenoxy)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]butanamide
• PubChem CID: 19202330
• Molecular Formula: C21H20BrN3O4S
• Molecular Weight: 490.38 g/mol
• Exact Mass: 489.04
• IUPAC Name: 4-(2-bromo-4-ethylphenoxy)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]butanamide
• SMILES: CCc1ccc(OCCCC(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c(Br)c1
• InChI: InChI=1S/C21H20BrN3O4S/c1-2-14-5-10-19(17(22)12-14)29-11-3-4-20(26)24-21-23-18(13-30-21)15-6-8-16(9-7-15)25(27)28/h5-10,12-13H,2-4,11H2,1H3,(H,23,24,26)
• InChIKey: SWBSSSKCFLAEAV-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 94.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.38
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-(2-bromo-4-ethylphenoxy)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]butanamide (CID 19202330) is 4-(2-bromo-4-ethylphenoxy)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]butanamide.

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

The canonical SMILES for 4-(2-bromo-4-ethylphenoxy)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]butanamide is CCc1ccc(OCCCC(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c(Br)c1.

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

The InChIKey is SWBSSSKCFLAEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O4S/c1-2-14-5-10-19(17(22)12-14)29-11-3-4-20(26)24-21-23-18(13-30-21)15-6-8-16(9-7-15)25(27)28/h5-10,12-13H,2-4,11H2,1H3,(H,23,24,26).

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

4-(2-bromo-4-ethylphenoxy)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]butanamide has a molecular weight of 490.38 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-bromo-4-ethylphenoxy)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 19202330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).