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

C27H20N4O5S — CID 5076234

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

2-(2,4-dimethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide (PubChem CID 5076234) has the molecular formula C27H20N4O5S and a molecular weight of 512.55 g/mol. Its IUPAC name is 2-(2,4-dimethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-(2,4-dimethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide
• PubChem CID: 5076234
• Molecular Formula: C27H20N4O5S
• Molecular Weight: 512.55 g/mol
• Exact Mass: 512.12
• IUPAC Name: 2-(2,4-dimethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide
• SMILES: COc1ccc(-c2cc(C(=O)Nc3nc(-c4ccc([N+](=O)[O-])cc4)cs3)c3ccccc3n2)c(OC)c1
• InChI: InChI=1S/C27H20N4O5S/c1-35-18-11-12-20(25(13-18)36-2)23-14-21(19-5-3-4-6-22(19)28-23)26(32)30-27-29-24(15-37-27)16-7-9-17(10-8-16)31(33)34/h3-15H,1-2H3,(H,29,30,32)
• InChIKey: IIAJIUWGPVHHQP-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 116.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.55
LogP ≤ 5	6.20
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-(2,4-dimethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide?

The IUPAC name of 2-(2,4-dimethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide (CID 5076234) is 2-(2,4-dimethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide.

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

The canonical SMILES for 2-(2,4-dimethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide is COc1ccc(-c2cc(C(=O)Nc3nc(-c4ccc([N+](=O)[O-])cc4)cs3)c3ccccc3n2)c(OC)c1.

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

The InChIKey is IIAJIUWGPVHHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O5S/c1-35-18-11-12-20(25(13-18)36-2)23-14-21(19-5-3-4-6-22(19)28-23)26(32)30-27-29-24(15-37-27)16-7-9-17(10-8-16)31(33)34/h3-15H,1-2H3,(H,29,30,32).

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

2-(2,4-dimethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide has a molecular weight of 512.55 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dimethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 5076234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).