4-benzyl-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

C26H22N2O2S — CID 43946342

About 4-benzyl-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

4-benzyl-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 43946342) has the molecular formula C26H22N2O2S and a molecular weight of 426.54 g/mol. Its IUPAC name is 4-benzyl-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-benzyl-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 43946342
• Molecular Formula: C26H22N2O2S
• Molecular Weight: 426.54 g/mol
• Exact Mass: 426.14
• IUPAC Name: 4-benzyl-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C#CCn1/c(=N/C(=O)c2ccc(Cc3ccccc3)cc2)sc2cccc(OCC)c21
• InChI: InChI=1S/C26H22N2O2S/c1-3-17-28-24-22(30-4-2)11-8-12-23(24)31-26(28)27-25(29)21-15-13-20(14-16-21)18-19-9-6-5-7-10-19/h1,5-16H,4,17-18H2,2H3/b27-26-
• InChIKey: JJRWJELYWYSQCC-RQZHXJHFSA-N
• XLogP: 5.07
• TPSA: 43.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.54
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-benzyl-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 43946342) is 4-benzyl-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-benzyl-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-benzyl-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccc(Cc3ccccc3)cc2)sc2cccc(OCC)c21.

What is the InChIKey of 4-benzyl-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is JJRWJELYWYSQCC-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H22N2O2S/c1-3-17-28-24-22(30-4-2)11-8-12-23(24)31-26(28)27-25(29)21-15-13-20(14-16-21)18-19-9-6-5-7-10-19/h1,5-16H,4,17-18H2,2H3/b27-26-.

What are the key properties of 4-benzyl-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

4-benzyl-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 426.54 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43946342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).