2-(4-ethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide

C25H18N4O4S — CID 5054571

About 2-(4-ethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide

2-(4-ethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide (PubChem CID 5054571) has the molecular formula C25H18N4O4S and a molecular weight of 470.51 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-(4-ethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
• PubChem CID: 5054571
• Molecular Formula: C25H18N4O4S
• Molecular Weight: 470.51 g/mol
• Exact Mass: 470.10
• IUPAC Name: 2-(4-ethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
• SMILES: CCOc1ccc(-c2cc(C(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)c3ccccc3n2)cc1
• InChI: InChI=1S/C25H18N4O4S/c1-2-33-17-10-7-15(8-11-17)22-14-19(18-5-3-4-6-20(18)26-22)24(30)28-25-27-21-12-9-16(29(31)32)13-23(21)34-25/h3-14H,2H2,1H3,(H,27,28,30)
• InChIKey: JSSJPXCURPJOSD-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 107.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.51
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-ethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide?

The IUPAC name of 2-(4-ethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide (CID 5054571) is 2-(4-ethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide.

What is the SMILES notation for 2-(4-ethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide?

The canonical SMILES for 2-(4-ethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide is CCOc1ccc(-c2cc(C(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)c3ccccc3n2)cc1.

What is the InChIKey of 2-(4-ethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide?

The InChIKey is JSSJPXCURPJOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O4S/c1-2-33-17-10-7-15(8-11-17)22-14-19(18-5-3-4-6-20(18)26-22)24(30)28-25-27-21-12-9-16(29(31)32)13-23(21)34-25/h3-14H,2H2,1H3,(H,27,28,30).

What are the key properties of 2-(4-ethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide?

2-(4-ethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide has a molecular weight of 470.51 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide is sourced from PubChem (CID 5054571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).