N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide

C22H20Cl2N4O3S — CID 92850733

About N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide

N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide (PubChem CID 92850733) has the molecular formula C22H20Cl2N4O3S and a molecular weight of 491.40 g/mol. Its IUPAC name is N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
• PubChem CID: 92850733
• Molecular Formula: C22H20Cl2N4O3S
• Molecular Weight: 491.40 g/mol
• Exact Mass: 490.06
• IUPAC Name: N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
• SMILES: Cc1cc(/C=N\NC(=O)CSCc2ccc([N+](=O)[O-])cc2)c(C)n1-c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C22H20Cl2N4O3S/c1-14-7-17(15(2)27(14)21-9-18(23)8-19(24)10-21)11-25-26-22(29)13-32-12-16-3-5-20(6-4-16)28(30)31/h3-11H,12-13H2,1-2H3,(H,26,29)/b25-11-
• InChIKey: PBJCPTJCGAONKY-GATIEOLUSA-N
• XLogP: 5.69
• TPSA: 89.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.40
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?

The IUPAC name of N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide (CID 92850733) is N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide.

What is the SMILES notation for N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?

The canonical SMILES for N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide is Cc1cc(/C=N\NC(=O)CSCc2ccc([N+](=O)[O-])cc2)c(C)n1-c1cc(Cl)cc(Cl)c1.

What is the InChIKey of N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?

The InChIKey is PBJCPTJCGAONKY-GATIEOLUSA-N. The full InChI is InChI=1S/C22H20Cl2N4O3S/c1-14-7-17(15(2)27(14)21-9-18(23)8-19(24)10-21)11-25-26-22(29)13-32-12-16-3-5-20(6-4-16)28(30)31/h3-11H,12-13H2,1-2H3,(H,26,29)/b25-11-.

What are the key properties of N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?

N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide has a molecular weight of 491.40 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 92850733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).