N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide

C26H26N2O3S — CID 4106626

About N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide

N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide (PubChem CID 4106626) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide.

Molecular Properties

• Compound Name: N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide
• PubChem CID: 4106626
• Molecular Formula: C26H26N2O3S
• Molecular Weight: 446.57 g/mol
• Exact Mass: 446.17
• IUPAC Name: N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide
• SMILES: CCOCCn1/c(=N/C(=O)C(c2ccccc2)c2ccccc2)sc2cc(OC)ccc21
• InChI: InChI=1S/C26H26N2O3S/c1-3-31-17-16-28-22-15-14-21(30-2)18-23(22)32-26(28)27-25(29)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15,18,24H,3,16-17H2,1-2H3/b27-26-
• InChIKey: GQUDMLGGBIBZIF-RQZHXJHFSA-N
• XLogP: 5.01
• TPSA: 52.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.57
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide?

The IUPAC name of N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide (CID 4106626) is N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide.

What is the SMILES notation for N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide?

The canonical SMILES for N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide is CCOCCn1/c(=N/C(=O)C(c2ccccc2)c2ccccc2)sc2cc(OC)ccc21.

What is the InChIKey of N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide?

The InChIKey is GQUDMLGGBIBZIF-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-3-31-17-16-28-22-15-14-21(30-2)18-23(22)32-26(28)27-25(29)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15,18,24H,3,16-17H2,1-2H3/b27-26-.

What are the key properties of N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide?

N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide has a molecular weight of 446.57 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide is sourced from PubChem (CID 4106626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).