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

C22H20BrCl2N3OS — CID 98060719

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

2-[(3-bromophenyl)methylsulfanyl]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 98060719) has the molecular formula C22H20BrCl2N3OS and a molecular weight of 525.30 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfanyl]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[(3-bromophenyl)methylsulfanyl]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• PubChem CID: 98060719
• Molecular Formula: C22H20BrCl2N3OS
• Molecular Weight: 525.30 g/mol
• Exact Mass: 522.99
• IUPAC Name: 2-[(3-bromophenyl)methylsulfanyl]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• SMILES: Cc1cc(/C=N\NC(=O)CSCc2cccc(Br)c2)c(C)n1-c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C22H20BrCl2N3OS/c1-14-8-17(15(2)28(14)21-10-19(24)6-7-20(21)25)11-26-27-22(29)13-30-12-16-4-3-5-18(23)9-16/h3-11H,12-13H2,1-2H3,(H,27,29)/b26-11-
• InChIKey: XLHFABRCTWWWTP-RAWMCFOBSA-N
• XLogP: 6.55
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.30
LogP ≤ 5	6.55
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-[(3-bromophenyl)methylsulfanyl]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 98060719) is 2-[(3-bromophenyl)methylsulfanyl]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

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

The canonical SMILES for 2-[(3-bromophenyl)methylsulfanyl]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is Cc1cc(/C=N\NC(=O)CSCc2cccc(Br)c2)c(C)n1-c1cc(Cl)ccc1Cl.

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

The InChIKey is XLHFABRCTWWWTP-RAWMCFOBSA-N. The full InChI is InChI=1S/C22H20BrCl2N3OS/c1-14-8-17(15(2)28(14)21-10-19(24)6-7-20(21)25)11-26-27-22(29)13-30-12-16-4-3-5-18(23)9-16/h3-11H,12-13H2,1-2H3,(H,27,29)/b26-11-.

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

2-[(3-bromophenyl)methylsulfanyl]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 525.30 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromophenyl)methylsulfanyl]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 98060719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).