2-[4-(4-methylphenyl)phenoxy]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide

C24H19N3O4S — CID 19180746

About 2-[4-(4-methylphenyl)phenoxy]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide

2-[4-(4-methylphenyl)phenoxy]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 19180746) has the molecular formula C24H19N3O4S and a molecular weight of 445.50 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)phenoxy]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(4-methylphenyl)phenoxy]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
• PubChem CID: 19180746
• Molecular Formula: C24H19N3O4S
• Molecular Weight: 445.50 g/mol
• Exact Mass: 445.11
• IUPAC Name: 2-[4-(4-methylphenyl)phenoxy]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
• SMILES: Cc1ccc(-c2ccc(OCC(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)cc2)cc1
• InChI: InChI=1S/C24H19N3O4S/c1-16-5-7-17(8-6-16)18-9-11-21(12-10-18)31-14-23(28)26-24-25-22(15-32-24)19-3-2-4-20(13-19)27(29)30/h2-13,15H,14H2,1H3,(H,25,26,28)
• InChIKey: KCZBAJHCAHAHET-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 94.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.50
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[4-(4-methylphenyl)phenoxy]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-[4-(4-methylphenyl)phenoxy]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide (CID 19180746) is 2-[4-(4-methylphenyl)phenoxy]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for 2-[4-(4-methylphenyl)phenoxy]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for 2-[4-(4-methylphenyl)phenoxy]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide is Cc1ccc(-c2ccc(OCC(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)cc2)cc1.

What is the InChIKey of 2-[4-(4-methylphenyl)phenoxy]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?

The InChIKey is KCZBAJHCAHAHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4S/c1-16-5-7-17(8-6-16)18-9-11-21(12-10-18)31-14-23(28)26-24-25-22(15-32-24)19-3-2-4-20(13-19)27(29)30/h2-13,15H,14H2,1H3,(H,25,26,28).

What are the key properties of 2-[4-(4-methylphenyl)phenoxy]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?

2-[4-(4-methylphenyl)phenoxy]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 445.50 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-methylphenyl)phenoxy]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 19180746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).