2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide

C24H20Cl2N4O3S — CID 46300424

About 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide (PubChem CID 46300424) has the molecular formula C24H20Cl2N4O3S and a molecular weight of 515.42 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
• PubChem CID: 46300424
• Molecular Formula: C24H20Cl2N4O3S
• Molecular Weight: 515.42 g/mol
• Exact Mass: 514.06
• IUPAC Name: 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
• SMILES: COc1cc(/C=N\NC(=O)CSc2nc3ccccc3[nH]2)ccc1OCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C24H20Cl2N4O3S/c1-32-22-11-15(9-10-21(22)33-13-16-17(25)5-4-6-18(16)26)12-27-30-23(31)14-34-24-28-19-7-2-3-8-20(19)29-24/h2-12H,13-14H2,1H3,(H,28,29)(H,30,31)/b27-12-
• InChIKey: KSDKUHGQIQBDNX-PPDIBHTLSA-N
• XLogP: 5.70
• TPSA: 88.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.42
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?

The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide (CID 46300424) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?

The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide is COc1cc(/C=N\NC(=O)CSc2nc3ccccc3[nH]2)ccc1OCc1c(Cl)cccc1Cl.

What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?

The InChIKey is KSDKUHGQIQBDNX-PPDIBHTLSA-N. The full InChI is InChI=1S/C24H20Cl2N4O3S/c1-32-22-11-15(9-10-21(22)33-13-16-17(25)5-4-6-18(16)26)12-27-30-23(31)14-34-24-28-19-7-2-3-8-20(19)29-24/h2-12H,13-14H2,1H3,(H,28,29)(H,30,31)/b27-12-.

What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide has a molecular weight of 515.42 g/mol, XLogP of 5.70, 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-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 46300424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).