2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[3-methoxy-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]acetamide

C24H19Cl3N4O3S — CID 46300595

About 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[3-methoxy-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]acetamide

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[3-methoxy-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 46300595) has the molecular formula C24H19Cl3N4O3S and a molecular weight of 549.87 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[3-methoxy-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[3-methoxy-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]acetamide
• PubChem CID: 46300595
• Molecular Formula: C24H19Cl3N4O3S
• Molecular Weight: 549.87 g/mol
• Exact Mass: 548.02
• IUPAC Name: 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[3-methoxy-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]acetamide
• SMILES: COc1cccc(/C=N/NC(=O)CSc2nc3ccccc3[nH]2)c1OCc1c(Cl)ccc(Cl)c1Cl
• InChI: InChI=1S/C24H19Cl3N4O3S/c1-33-20-8-4-5-14(23(20)34-12-15-16(25)9-10-17(26)22(15)27)11-28-31-21(32)13-35-24-29-18-6-2-3-7-19(18)30-24/h2-11H,12-13H2,1H3,(H,29,30)(H,31,32)/b28-11+
• InChIKey: NZUUQABNJGWCJK-IPBVOBEMSA-N
• XLogP: 6.35
• TPSA: 88.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.87
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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)-[3-methoxy-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]acetamide?

The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[3-methoxy-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 46300595) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[3-methoxy-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[3-methoxy-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[3-methoxy-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]acetamide is COc1cccc(/C=N/NC(=O)CSc2nc3ccccc3[nH]2)c1OCc1c(Cl)ccc(Cl)c1Cl.

What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[3-methoxy-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]acetamide?

The InChIKey is NZUUQABNJGWCJK-IPBVOBEMSA-N. The full InChI is InChI=1S/C24H19Cl3N4O3S/c1-33-20-8-4-5-14(23(20)34-12-15-16(25)9-10-17(26)22(15)27)11-28-31-21(32)13-35-24-29-18-6-2-3-7-19(18)30-24/h2-11H,12-13H2,1H3,(H,29,30)(H,31,32)/b28-11+.

What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[3-methoxy-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]acetamide?

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[3-methoxy-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 549.87 g/mol, XLogP of 6.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[3-methoxy-2-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 46300595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).