N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide

C24H20BrCl3N2O3S — CID 126144617

About N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide

N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide (PubChem CID 126144617) has the molecular formula C24H20BrCl3N2O3S and a molecular weight of 602.77 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
• PubChem CID: 126144617
• Molecular Formula: C24H20BrCl3N2O3S
• Molecular Weight: 602.77 g/mol
• Exact Mass: 599.94
• IUPAC Name: N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
• SMILES: COc1cc(/C=N\NC(=O)CSCc2c(Cl)cccc2Cl)cc(Br)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C24H20BrCl3N2O3S/c1-32-22-10-16(9-19(25)24(22)33-12-15-5-7-17(26)8-6-15)11-29-30-23(31)14-34-13-18-20(27)3-2-4-21(18)28/h2-11H,12-14H2,1H3,(H,30,31)/b29-11-
• InChIKey: ZYMFCEJUVMOMFE-KYMQWJLESA-N
• XLogP: 7.38
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.77
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide?

The IUPAC name of N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide (CID 126144617) is N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide.

What is the SMILES notation for N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide?

The canonical SMILES for N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide is COc1cc(/C=N\NC(=O)CSCc2c(Cl)cccc2Cl)cc(Br)c1OCc1ccc(Cl)cc1.

What is the InChIKey of N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide?

The InChIKey is ZYMFCEJUVMOMFE-KYMQWJLESA-N. The full InChI is InChI=1S/C24H20BrCl3N2O3S/c1-32-22-10-16(9-19(25)24(22)33-12-15-5-7-17(26)8-6-15)11-29-30-23(31)14-34-13-18-20(27)3-2-4-21(18)28/h2-11H,12-14H2,1H3,(H,30,31)/b29-11-.

What are the key properties of N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide?

N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide has a molecular weight of 602.77 g/mol, XLogP of 7.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 126144617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).