4-ethoxy-N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide

C25H21N3O4S — CID 2554505

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

4-ethoxy-N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 2554505) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 4-ethoxy-N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-ethoxy-N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
• PubChem CID: 2554505
• Molecular Formula: C25H21N3O4S
• Molecular Weight: 459.53 g/mol
• Exact Mass: 459.13
• IUPAC Name: 4-ethoxy-N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
• SMILES: CCOc1ccc(C(=O)N(c2cccc(C)c2)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1
• InChI: InChI=1S/C25H21N3O4S/c1-3-32-22-13-9-19(10-14-22)24(29)27(21-6-4-5-17(2)15-21)25-26-23(16-33-25)18-7-11-20(12-8-18)28(30)31/h4-16H,3H2,1-2H3
• InChIKey: QNCAQWDWJQCYHI-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 85.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.53
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
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 4-ethoxy-N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 4-ethoxy-N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide (CID 2554505) is 4-ethoxy-N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide.

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

The canonical SMILES for 4-ethoxy-N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide is CCOc1ccc(C(=O)N(c2cccc(C)c2)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1.

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

The InChIKey is QNCAQWDWJQCYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-3-32-22-13-9-19(10-14-22)24(29)27(21-6-4-5-17(2)15-21)25-26-23(16-33-25)18-7-11-20(12-8-18)28(30)31/h4-16H,3H2,1-2H3.

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

4-ethoxy-N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 459.53 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-N-(3-methylphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 2554505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).