2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide

C28H24N4O2S — CID 46300582

About 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide (PubChem CID 46300582) has the molecular formula C28H24N4O2S and a molecular weight of 480.59 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide
• PubChem CID: 46300582
• Molecular Formula: C28H24N4O2S
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.16
• IUPAC Name: 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide
• SMILES: Cc1ccccc1COc1ccc2ccccc2c1/C=N/NC(=O)CSc1nc2ccccc2[nH]1
• InChI: InChI=1S/C28H24N4O2S/c1-19-8-2-3-10-21(19)17-34-26-15-14-20-9-4-5-11-22(20)23(26)16-29-32-27(33)18-35-28-30-24-12-6-7-13-25(24)31-28/h2-16H,17-18H2,1H3,(H,30,31)(H,32,33)/b29-16+
• InChIKey: UNXQNMUUVBTREM-MUFRIFMGSA-N
• XLogP: 5.85
• TPSA: 79.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.59
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide?

The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide (CID 46300582) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide.

What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide?

The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide is Cc1ccccc1COc1ccc2ccccc2c1/C=N/NC(=O)CSc1nc2ccccc2[nH]1.

What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide?

The InChIKey is UNXQNMUUVBTREM-MUFRIFMGSA-N. The full InChI is InChI=1S/C28H24N4O2S/c1-19-8-2-3-10-21(19)17-34-26-15-14-20-9-4-5-11-22(20)23(26)16-29-32-27(33)18-35-28-30-24-12-6-7-13-25(24)31-28/h2-16H,17-18H2,1H3,(H,30,31)(H,32,33)/b29-16+.

What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide?

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide has a molecular weight of 480.59 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide is sourced from PubChem (CID 46300582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).