2-[4-(1-benzofuran-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid

C27H23N2O5PS — CID 46899073

About 2-[4-(1-benzofuran-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid

2-[4-(1-benzofuran-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 46899073) has the molecular formula C27H23N2O5PS and a molecular weight of 518.53 g/mol. Its IUPAC name is 2-[4-(1-benzofuran-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-(1-benzofuran-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid
• PubChem CID: 46899073
• Molecular Formula: C27H23N2O5PS
• Molecular Weight: 518.53 g/mol
• Exact Mass: 518.11
• IUPAC Name: 2-[4-(1-benzofuran-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid
• SMILES: COP(=O)(Nc1nc(-c2ccc(-c3cc4ccccc4o3)cc2)sc1C(=O)O)c1ccc(C)cc1C
• InChI: InChI=1S/C27H23N2O5PS/c1-16-8-13-23(17(2)14-16)35(32,33-3)29-25-24(27(30)31)36-26(28-25)19-11-9-18(10-12-19)22-15-20-6-4-5-7-21(20)34-22/h4-15H,1-3H3,(H,29,32)(H,30,31)
• InChIKey: MEHQVJMSGOTBGU-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.53
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzofuran-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 2-[4-(1-benzofuran-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid (CID 46899073) is 2-[4-(1-benzofuran-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 2-[4-(1-benzofuran-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 2-[4-(1-benzofuran-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid is COP(=O)(Nc1nc(-c2ccc(-c3cc4ccccc4o3)cc2)sc1C(=O)O)c1ccc(C)cc1C.

What is the InChIKey of 2-[4-(1-benzofuran-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid?

The InChIKey is MEHQVJMSGOTBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N2O5PS/c1-16-8-13-23(17(2)14-16)35(32,33-3)29-25-24(27(30)31)36-26(28-25)19-11-9-18(10-12-19)22-15-20-6-4-5-7-21(20)34-22/h4-15H,1-3H3,(H,29,32)(H,30,31).

What are the key properties of 2-[4-(1-benzofuran-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid?

2-[4-(1-benzofuran-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 518.53 g/mol, XLogP of 7.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1-benzofuran-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 46899073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).