2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

C24H25Cl2N3OS — CID 126135762

About 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 126135762) has the molecular formula C24H25Cl2N3OS and a molecular weight of 474.46 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• PubChem CID: 126135762
• Molecular Formula: C24H25Cl2N3OS
• Molecular Weight: 474.46 g/mol
• Exact Mass: 473.11
• IUPAC Name: 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• SMILES: Cc1ccc(C)c(-n2c(C)cc(/C=N\NC(=O)CSCc3c(Cl)cccc3Cl)c2C)c1
• InChI: InChI=1S/C24H25Cl2N3OS/c1-15-8-9-16(2)23(10-15)29-17(3)11-19(18(29)4)12-27-28-24(30)14-31-13-20-21(25)6-5-7-22(20)26/h5-12H,13-14H2,1-4H3,(H,28,30)/b27-12-
• InChIKey: GQCSMLCHGWZOKY-PPDIBHTLSA-N
• XLogP: 6.40
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.46
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', '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-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 126135762) is 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

What is the SMILES notation for 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The canonical SMILES for 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is Cc1ccc(C)c(-n2c(C)cc(/C=N\NC(=O)CSCc3c(Cl)cccc3Cl)c2C)c1.

What is the InChIKey of 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The InChIKey is GQCSMLCHGWZOKY-PPDIBHTLSA-N. The full InChI is InChI=1S/C24H25Cl2N3OS/c1-15-8-9-16(2)23(10-15)29-17(3)11-19(18(29)4)12-27-28-24(30)14-31-13-20-21(25)6-5-7-22(20)26/h5-12H,13-14H2,1-4H3,(H,28,30)/b27-12-.

What are the key properties of 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 474.46 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 126135762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).