2-(4-methoxyphenoxy)-5-nitro-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide

C22H17N3O5S2 — CID 25150695

About 2-(4-methoxyphenoxy)-5-nitro-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide

2-(4-methoxyphenoxy)-5-nitro-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide (PubChem CID 25150695) has the molecular formula C22H17N3O5S2 and a molecular weight of 467.53 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)-5-nitro-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 2-(4-methoxyphenoxy)-5-nitro-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide
• PubChem CID: 25150695
• Molecular Formula: C22H17N3O5S2
• Molecular Weight: 467.53 g/mol
• Exact Mass: 467.06
• IUPAC Name: 2-(4-methoxyphenoxy)-5-nitro-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide
• SMILES: COc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)NCc2csc(-c3cccs3)n2)cc1
• InChI: InChI=1S/C22H17N3O5S2/c1-29-16-5-7-17(8-6-16)30-19-9-4-15(25(27)28)11-18(19)21(26)23-12-14-13-32-22(24-14)20-3-2-10-31-20/h2-11,13H,12H2,1H3,(H,23,26)
• InChIKey: IHBSIIABGCBHCK-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 103.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.53
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-methoxyphenoxy)-5-nitro-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide?

The IUPAC name of 2-(4-methoxyphenoxy)-5-nitro-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide (CID 25150695) is 2-(4-methoxyphenoxy)-5-nitro-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide.

What is the SMILES notation for 2-(4-methoxyphenoxy)-5-nitro-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide?

The canonical SMILES for 2-(4-methoxyphenoxy)-5-nitro-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide is COc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)NCc2csc(-c3cccs3)n2)cc1.

What is the InChIKey of 2-(4-methoxyphenoxy)-5-nitro-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide?

The InChIKey is IHBSIIABGCBHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5S2/c1-29-16-5-7-17(8-6-16)30-19-9-4-15(25(27)28)11-18(19)21(26)23-12-14-13-32-22(24-14)20-3-2-10-31-20/h2-11,13H,12H2,1H3,(H,23,26).

What are the key properties of 2-(4-methoxyphenoxy)-5-nitro-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide?

2-(4-methoxyphenoxy)-5-nitro-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide has a molecular weight of 467.53 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxyphenoxy)-5-nitro-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide is sourced from PubChem (CID 25150695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).