N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide

C25H22Cl4N2O3S — CID 126125307

About N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide

N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide (PubChem CID 126125307) has the molecular formula C25H22Cl4N2O3S and a molecular weight of 572.34 g/mol. Its IUPAC name is N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
• PubChem CID: 126125307
• Molecular Formula: C25H22Cl4N2O3S
• Molecular Weight: 572.34 g/mol
• Exact Mass: 570.01
• IUPAC Name: N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
• SMILES: CCOc1cc(/C=N\NC(=O)CSCc2c(Cl)cccc2Cl)ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C25H22Cl4N2O3S/c1-2-33-24-10-16(6-9-23(24)34-13-17-7-8-18(26)11-22(17)29)12-30-31-25(32)15-35-14-19-20(27)4-3-5-21(19)28/h3-12H,2,13-15H2,1H3,(H,31,32)/b30-12-
• InChIKey: QXGDCPCCJRYCKE-FTCYSYDXSA-N
• XLogP: 7.66
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.34
LogP ≤ 5	7.66
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)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide?

The IUPAC name of N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide (CID 126125307) is N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide.

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

The canonical SMILES for N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide is CCOc1cc(/C=N\NC(=O)CSCc2c(Cl)cccc2Cl)ccc1OCc1ccc(Cl)cc1Cl.

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

The InChIKey is QXGDCPCCJRYCKE-FTCYSYDXSA-N. The full InChI is InChI=1S/C25H22Cl4N2O3S/c1-2-33-24-10-16(6-9-23(24)34-13-17-7-8-18(26)11-22(17)29)12-30-31-25(32)15-35-14-19-20(27)4-3-5-21(19)28/h3-12H,2,13-15H2,1H3,(H,31,32)/b30-12-.

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

N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide has a molecular weight of 572.34 g/mol, XLogP of 7.66, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 126125307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).