4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-1,3-thiazole-5-carboxylic acid

C26H23N4O4PS — CID 46899071

About 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-1,3-thiazole-5-carboxylic acid

4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 46899071) has the molecular formula C26H23N4O4PS and a molecular weight of 518.54 g/mol. Its IUPAC name is 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-1,3-thiazole-5-carboxylic acid
• PubChem CID: 46899071
• Molecular Formula: C26H23N4O4PS
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.12
• IUPAC Name: 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-1,3-thiazole-5-carboxylic acid
• SMILES: COP(=O)(Nc1nc(-c2ccc(-c3cn4ccccc4n3)cc2)sc1C(=O)O)c1ccc(C)cc1C
• InChI: InChI=1S/C26H23N4O4PS/c1-16-7-12-21(17(2)14-16)35(33,34-3)29-24-23(26(31)32)36-25(28-24)19-10-8-18(9-11-19)20-15-30-13-5-4-6-22(30)27-20/h4-15H,1-3H3,(H,29,33)(H,31,32)
• InChIKey: WLPZSEZFJSAKKO-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 105.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-1,3-thiazole-5-carboxylic acid (CID 46899071) is 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-1,3-thiazole-5-carboxylic acid is COP(=O)(Nc1nc(-c2ccc(-c3cn4ccccc4n3)cc2)sc1C(=O)O)c1ccc(C)cc1C.

What is the InChIKey of 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-1,3-thiazole-5-carboxylic acid?

The InChIKey is WLPZSEZFJSAKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N4O4PS/c1-16-7-12-21(17(2)14-16)35(33,34-3)29-24-23(26(31)32)36-25(28-24)19-10-8-18(9-11-19)20-15-30-13-5-4-6-22(30)27-20/h4-15H,1-3H3,(H,29,33)(H,31,32).

What are the key properties of 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-1,3-thiazole-5-carboxylic acid?

4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 518.54 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 46899071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).