(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(1,2,4-triazol-1-yl)-1-benzofuran-2-yl]imidazolidine-2,4-dione

C23H18N6O5 — CID 58053747

About (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(1,2,4-triazol-1-yl)-1-benzofuran-2-yl]imidazolidine-2,4-dione

(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(1,2,4-triazol-1-yl)-1-benzofuran-2-yl]imidazolidine-2,4-dione (PubChem CID 58053747) has the molecular formula C23H18N6O5 and a molecular weight of 458.43 g/mol. Its IUPAC name is (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(1,2,4-triazol-1-yl)-1-benzofuran-2-yl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(1,2,4-triazol-1-yl)-1-benzofuran-2-yl]imidazolidine-2,4-dione
• PubChem CID: 58053747
• Molecular Formula: C23H18N6O5
• Molecular Weight: 458.43 g/mol
• Exact Mass: 458.13
• IUPAC Name: (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(1,2,4-triazol-1-yl)-1-benzofuran-2-yl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cc(-n5cncn5)ccc4o3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C23H18N6O5/c1-33-16-4-2-13-9-28(20(30)17(13)8-16)10-23(21(31)26-22(32)27-23)19-7-14-6-15(3-5-18(14)34-19)29-12-24-11-25-29/h2-8,11-12H,9-10H2,1H3,(H2,26,27,31,32)/t23-/m0/s1
• InChIKey: KNFFVRABHXECDD-QHCPKHFHSA-N
• XLogP: 1.71
• TPSA: 131.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.43
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(1,2,4-triazol-1-yl)-1-benzofuran-2-yl]imidazolidine-2,4-dione?

The IUPAC name of (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(1,2,4-triazol-1-yl)-1-benzofuran-2-yl]imidazolidine-2,4-dione (CID 58053747) is (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(1,2,4-triazol-1-yl)-1-benzofuran-2-yl]imidazolidine-2,4-dione.

What is the SMILES notation for (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(1,2,4-triazol-1-yl)-1-benzofuran-2-yl]imidazolidine-2,4-dione?

The canonical SMILES for (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(1,2,4-triazol-1-yl)-1-benzofuran-2-yl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cc(-n5cncn5)ccc4o3)NC(=O)NC1=O)C2.

What is the InChIKey of (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(1,2,4-triazol-1-yl)-1-benzofuran-2-yl]imidazolidine-2,4-dione?

The InChIKey is KNFFVRABHXECDD-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H18N6O5/c1-33-16-4-2-13-9-28(20(30)17(13)8-16)10-23(21(31)26-22(32)27-23)19-7-14-6-15(3-5-18(14)34-19)29-12-24-11-25-29/h2-8,11-12H,9-10H2,1H3,(H2,26,27,31,32)/t23-/m0/s1.

What are the key properties of (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(1,2,4-triazol-1-yl)-1-benzofuran-2-yl]imidazolidine-2,4-dione?

(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(1,2,4-triazol-1-yl)-1-benzofuran-2-yl]imidazolidine-2,4-dione has a molecular weight of 458.43 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(1,2,4-triazol-1-yl)-1-benzofuran-2-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 58053747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).