2-(4-ethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide

C27H20N4O4S — CID 4300165

About 2-(4-ethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide

2-(4-ethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide (PubChem CID 4300165) has the molecular formula C27H20N4O4S and a molecular weight of 496.55 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-(4-ethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide
• PubChem CID: 4300165
• Molecular Formula: C27H20N4O4S
• Molecular Weight: 496.55 g/mol
• Exact Mass: 496.12
• IUPAC Name: 2-(4-ethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide
• SMILES: CCOc1ccc(-c2cc(C(=O)Nc3nc(-c4ccc([N+](=O)[O-])cc4)cs3)c3ccccc3n2)cc1
• InChI: InChI=1S/C27H20N4O4S/c1-2-35-20-13-9-17(10-14-20)24-15-22(21-5-3-4-6-23(21)28-24)26(32)30-27-29-25(16-36-27)18-7-11-19(12-8-18)31(33)34/h3-16H,2H2,1H3,(H,29,30,32)
• InChIKey: JZRLEXVCKIIHHP-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 107.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.55
LogP ≤ 5	6.58
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-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide?

The IUPAC name of 2-(4-ethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide (CID 4300165) is 2-(4-ethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide.

What is the SMILES notation for 2-(4-ethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide?

The canonical SMILES for 2-(4-ethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide is CCOc1ccc(-c2cc(C(=O)Nc3nc(-c4ccc([N+](=O)[O-])cc4)cs3)c3ccccc3n2)cc1.

What is the InChIKey of 2-(4-ethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide?

The InChIKey is JZRLEXVCKIIHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O4S/c1-2-35-20-13-9-17(10-14-20)24-15-22(21-5-3-4-6-23(21)28-24)26(32)30-27-29-25(16-36-27)18-7-11-19(12-8-18)31(33)34/h3-16H,2H2,1H3,(H,29,30,32).

What are the key properties of 2-(4-ethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide?

2-(4-ethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide has a molecular weight of 496.55 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 4300165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).