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

C22H20Cl3N3OS — CID 126117967

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

N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide (PubChem CID 126117967) has the molecular formula C22H20Cl3N3OS and a molecular weight of 480.85 g/mol. Its IUPAC name is N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
• PubChem CID: 126117967
• Molecular Formula: C22H20Cl3N3OS
• Molecular Weight: 480.85 g/mol
• Exact Mass: 479.04
• IUPAC Name: N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
• SMILES: Cc1cc(/C=N\NC(=O)CSCc2c(Cl)cccc2Cl)c(C)n1-c1ccccc1Cl
• InChI: InChI=1S/C22H20Cl3N3OS/c1-14-10-16(15(2)28(14)21-9-4-3-6-20(21)25)11-26-27-22(29)13-30-12-17-18(23)7-5-8-19(17)24/h3-11H,12-13H2,1-2H3,(H,27,29)/b26-11-
• InChIKey: DQTUGCKULJXBNO-RAWMCFOBSA-N
• XLogP: 6.44
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.85
LogP ≤ 5	6.44
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 N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide?

The IUPAC name of N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide (CID 126117967) is N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide.

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

The canonical SMILES for N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide is Cc1cc(/C=N\NC(=O)CSCc2c(Cl)cccc2Cl)c(C)n1-c1ccccc1Cl.

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

The InChIKey is DQTUGCKULJXBNO-RAWMCFOBSA-N. The full InChI is InChI=1S/C22H20Cl3N3OS/c1-14-10-16(15(2)28(14)21-9-4-3-6-20(21)25)11-26-27-22(29)13-30-12-17-18(23)7-5-8-19(17)24/h3-11H,12-13H2,1-2H3,(H,27,29)/b26-11-.

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

N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide has a molecular weight of 480.85 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 126117967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).