4-ethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide

C22H19N3O3S2 — CID 44945626

About 4-ethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide

4-ethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide (PubChem CID 44945626) has the molecular formula C22H19N3O3S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 4-ethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-ethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
• PubChem CID: 44945626
• Molecular Formula: C22H19N3O3S2
• Molecular Weight: 437.55 g/mol
• Exact Mass: 437.09
• IUPAC Name: 4-ethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
• SMILES: CCOc1ccc(C(=O)N(/N=C/c2cccs2)c2nc3ccc(OC)cc3s2)cc1
• InChI: InChI=1S/C22H19N3O3S2/c1-3-28-16-8-6-15(7-9-16)21(26)25(23-14-18-5-4-12-29-18)22-24-19-11-10-17(27-2)13-20(19)30-22/h4-14H,3H2,1-2H3/b23-14+
• InChIKey: YRTRCFHVHYPQMR-OEAKJJBVSA-N
• XLogP: 5.45
• TPSA: 64.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.55
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 4-ethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide?

The IUPAC name of 4-ethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide (CID 44945626) is 4-ethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide.

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

The canonical SMILES for 4-ethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide is CCOc1ccc(C(=O)N(/N=C/c2cccs2)c2nc3ccc(OC)cc3s2)cc1.

What is the InChIKey of 4-ethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide?

The InChIKey is YRTRCFHVHYPQMR-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H19N3O3S2/c1-3-28-16-8-6-15(7-9-16)21(26)25(23-14-18-5-4-12-29-18)22-24-19-11-10-17(27-2)13-20(19)30-22/h4-14H,3H2,1-2H3/b23-14+.

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

4-ethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide has a molecular weight of 437.55 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide is sourced from PubChem (CID 44945626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).