N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-thiophen-2-ylacetamide

C22H20Cl2N2O3S — CID 126212779

About N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-thiophen-2-ylacetamide

N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-thiophen-2-ylacetamide (PubChem CID 126212779) has the molecular formula C22H20Cl2N2O3S and a molecular weight of 463.39 g/mol. Its IUPAC name is N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-thiophen-2-ylacetamide
• PubChem CID: 126212779
• Molecular Formula: C22H20Cl2N2O3S
• Molecular Weight: 463.39 g/mol
• Exact Mass: 462.06
• IUPAC Name: N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-thiophen-2-ylacetamide
• SMILES: CCOc1cc(/C=N\NC(=O)Cc2cccs2)ccc1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C22H20Cl2N2O3S/c1-2-28-21-11-15(13-25-26-22(27)12-17-4-3-9-30-17)6-8-20(21)29-14-16-5-7-18(23)19(24)10-16/h3-11,13H,2,12,14H2,1H3,(H,26,27)/b25-13-
• InChIKey: PLEQYVNYGBLNKM-MXAYSNPKSA-N
• XLogP: 5.73
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.39
LogP ≤ 5	5.73
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-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-thiophen-2-ylacetamide?

The IUPAC name of N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-thiophen-2-ylacetamide (CID 126212779) is N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-thiophen-2-ylacetamide.

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

The canonical SMILES for N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-thiophen-2-ylacetamide is CCOc1cc(/C=N\NC(=O)Cc2cccs2)ccc1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is PLEQYVNYGBLNKM-MXAYSNPKSA-N. The full InChI is InChI=1S/C22H20Cl2N2O3S/c1-2-28-21-11-15(13-25-26-22(27)12-17-4-3-9-30-17)6-8-20(21)29-14-16-5-7-18(23)19(24)10-16/h3-11,13H,2,12,14H2,1H3,(H,26,27)/b25-13-.

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

N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-thiophen-2-ylacetamide has a molecular weight of 463.39 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 126212779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).