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

C23H17Cl3N4O2S — CID 46300550

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

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 46300550) has the molecular formula C23H17Cl3N4O2S and a molecular weight of 519.84 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]acetamide
• PubChem CID: 46300550
• Molecular Formula: C23H17Cl3N4O2S
• Molecular Weight: 519.84 g/mol
• Exact Mass: 518.01
• IUPAC Name: 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]acetamide
• SMILES: O=C(CSc1nc2ccccc2[nH]1)N/N=C/c1ccccc1OCc1c(Cl)ccc(Cl)c1Cl
• InChI: InChI=1S/C23H17Cl3N4O2S/c24-16-9-10-17(25)22(26)15(16)12-32-20-8-4-1-5-14(20)11-27-30-21(31)13-33-23-28-18-6-2-3-7-19(18)29-23/h1-11H,12-13H2,(H,28,29)(H,30,31)/b27-11+
• InChIKey: JKSCRWFSTLBTOP-LUOAPIJWSA-N
• XLogP: 6.34
• TPSA: 79.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.84
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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)-[2-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]acetamide?

The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 46300550) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]acetamide.

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

The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]acetamide is O=C(CSc1nc2ccccc2[nH]1)N/N=C/c1ccccc1OCc1c(Cl)ccc(Cl)c1Cl.

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

The InChIKey is JKSCRWFSTLBTOP-LUOAPIJWSA-N. The full InChI is InChI=1S/C23H17Cl3N4O2S/c24-16-9-10-17(25)22(26)15(16)12-32-20-8-4-1-5-14(20)11-27-30-21(31)13-33-23-28-18-6-2-3-7-19(18)29-23/h1-11H,12-13H2,(H,28,29)(H,30,31)/b27-11+.

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

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[2-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 519.84 g/mol, XLogP of 6.34, 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-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 46300550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).