N-[(E)-(4-ethoxyphenyl)methylideneamino]-2,3-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide

C26H25N3O5S — CID 44945387

About N-[(E)-(4-ethoxyphenyl)methylideneamino]-2,3-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide

N-[(E)-(4-ethoxyphenyl)methylideneamino]-2,3-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 44945387) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is N-[(E)-(4-ethoxyphenyl)methylideneamino]-2,3-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[(E)-(4-ethoxyphenyl)methylideneamino]-2,3-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 44945387
• Molecular Formula: C26H25N3O5S
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.15
• IUPAC Name: N-[(E)-(4-ethoxyphenyl)methylideneamino]-2,3-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCOc1ccc(/C=N/N(C(=O)c2cccc(OC)c2OC)c2nc3ccc(OC)cc3s2)cc1
• InChI: InChI=1S/C26H25N3O5S/c1-5-34-18-11-9-17(10-12-18)16-27-29(25(30)20-7-6-8-22(32-3)24(20)33-4)26-28-21-14-13-19(31-2)15-23(21)35-26/h6-16H,5H2,1-4H3/b27-16+
• InChIKey: DVFAIBYGUGXTFZ-JVWAILMASA-N
• XLogP: 5.40
• TPSA: 82.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[(E)-(4-ethoxyphenyl)methylideneamino]-2,3-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of N-[(E)-(4-ethoxyphenyl)methylideneamino]-2,3-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide (CID 44945387) is N-[(E)-(4-ethoxyphenyl)methylideneamino]-2,3-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for N-[(E)-(4-ethoxyphenyl)methylideneamino]-2,3-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for N-[(E)-(4-ethoxyphenyl)methylideneamino]-2,3-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide is CCOc1ccc(/C=N/N(C(=O)c2cccc(OC)c2OC)c2nc3ccc(OC)cc3s2)cc1.

What is the InChIKey of N-[(E)-(4-ethoxyphenyl)methylideneamino]-2,3-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is DVFAIBYGUGXTFZ-JVWAILMASA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-5-34-18-11-9-17(10-12-18)16-27-29(25(30)20-7-6-8-22(32-3)24(20)33-4)26-28-21-14-13-19(31-2)15-23(21)35-26/h6-16H,5H2,1-4H3/b27-16+.

What are the key properties of N-[(E)-(4-ethoxyphenyl)methylideneamino]-2,3-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?

N-[(E)-(4-ethoxyphenyl)methylideneamino]-2,3-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 491.57 g/mol, XLogP of 5.40, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(4-ethoxyphenyl)methylideneamino]-2,3-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 44945387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).